system_id stringlengths 17 57 | split stringclasses 1
value | entry_pdb_id stringlengths 4 4 | entry_determination_method stringclasses 8
values | entry_resolution float32 0.64 37 ⌀ | is_experimental bool 1
class | protein_sequence stringlengths 2 5.16k | protein_chain_id stringclasses 455
values | protein_instance_chain stringlengths 3 5 | ligand_smiles stringlengths 2 604 | ligand_ccd_code stringlengths 1 135 | ligand_instance_chain stringlengths 3 5 | ligand_is_proper bool 2
classes | ligand_is_covalent bool 2
classes | ligand_molecular_weight float32 7.02 3.45k | system_pass_validation_criteria bool 2
classes | system_num_protein_chains int32 1 5 | system_num_ligand_chains int32 1 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1e79__1__1.A_1.D__1.J_1.K | train | 1e79 | X-RAY DIFFRACTION | 2.4 | true | QKTGTAEVSSILEERILGADTSVDLEETGRVLSIGDGIARVHGLRNVQAEEMVEFSSGLKGMSLNLEPDNVGVVVFGNDKLIKEGDIVKRTGAIVDVPVGEELLGRVVDALGNAIDGKGPIGSKARRRVGLKAPGIIPRISVREPMQTGIKAVDSLVPIGRGQRELIIGDRQTGKTSIAIDTIINQKRFNDGTDEKKKLYCIYVAIGQKRSTVAQLVKRLTDADAMKYTIVVSATASDAAPLQYLAPYSGCSMGEYFRDNGKHALIIYDDLSKQAVAYRQMSLLLRRPPGREAYPGDVFYLHSRLLERAAKMNDAFGGGSLTALPVIETQAGDVSAYIPTNVISITDGQIFLETELFYKGIRPAINVGLSVSRVGSAAQTRAMKQVAGTMKLELAQYREVAAFAQFGSDLDAATQQLLSRGVRLTELLKQGQYSPMAIEEQVAVIYAGVRGYLDKLEPSKITKFENAFLSHVISQHQALLGKIRTDGKISEESDAKLKEIVTNFLAGFEA | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.J | true | false | 506.995758 | false | 2 | 2 |
1e79__1__1.A_1.D__1.J_1.K | train | 1e79 | X-RAY DIFFRACTION | 2.4 | true | AAQASPSPKAGATTGRIVAVIGAVVDVQFDEGLPPILNALEVQGRETRLVLEVAQHLGESTVRTIAMDGTEGLVRGQKVLDSGAPIRIPVGPETLGRIMNVIGEPIDERGPIKTKQFAAIHAEAPEFVEMSVEQEILVTGIKVVDLLAPYAKGGKIGLFGGAGVGKTVLIMELINNVAKAHGGYSVFAGVGERTREGNDLYHEMIESGVINLKDATSKVALVYGQMNEPPGARARVALTGLTVAEYFRDQEGQDVLLFIDNIFRFTQAGSEVSALLGRIPSAVGYQPTLATDMGTMQERITTTKKGSITSVQAIYVPADDLTDPAPATTFAHLDATTVLSRAIAELGIYPAVDPLDSTSRIMDPNIVGSEHYDVARGVQKILQDYKSLQDIIAILGMDELSEEDKLTVSRARKIQRFLSQPFQVAEVFTGHLGKLVPLKETIKGFQQILAGEYDHLPEQAFYMVGPIEEAVAKADKLAEEHS | D | 1.D | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.J | true | false | 506.995758 | false | 2 | 2 |
1e79__1__1.A_1.D__1.J_1.K | train | 1e79 | X-RAY DIFFRACTION | 2.4 | true | QKTGTAEVSSILEERILGADTSVDLEETGRVLSIGDGIARVHGLRNVQAEEMVEFSSGLKGMSLNLEPDNVGVVVFGNDKLIKEGDIVKRTGAIVDVPVGEELLGRVVDALGNAIDGKGPIGSKARRRVGLKAPGIIPRISVREPMQTGIKAVDSLVPIGRGQRELIIGDRQTGKTSIAIDTIINQKRFNDGTDEKKKLYCIYVAIGQKRSTVAQLVKRLTDADAMKYTIVVSATASDAAPLQYLAPYSGCSMGEYFRDNGKHALIIYDDLSKQAVAYRQMSLLLRRPPGREAYPGDVFYLHSRLLERAAKMNDAFGGGSLTALPVIETQAGDVSAYIPTNVISITDGQIFLETELFYKGIRPAINVGLSVSRVGSAAQTRAMKQVAGTMKLELAQYREVAAFAQFGSDLDAATQQLLSRGVRLTELLKQGQYSPMAIEEQVAVIYAGVRGYLDKLEPSKITKFENAFLSHVISQHQALLGKIRTDGKISEESDAKLKEIVTNFLAGFEA | A | 1.A | [Mg+2] | MG | 1.K | false | false | 23.983944 | false | 2 | 2 |
1e7q__1__2.A__2.C | train | 1e7q | X-RAY DIFFRACTION | 1.6 | true | MAKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGASCIYPKLAKQPMAESELLQGTLEPTNEPYAIAKIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 2.A | CC(=O)OP(=O)(O)O | UVW | 2.C | true | false | 139.987457 | false | 1 | 1 |
1e7r__1__1.A__1.C | train | 1e7r | X-RAY DIFFRACTION | 1.6 | true | MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMAESELLQGTLEPTNEPEAIAKIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 1.A | CC(=O)OP(=O)(O)O | UVW | 1.C | true | false | 139.987457 | false | 1 | 1 |
1e7r__1__1.A__1.B | train | 1e7r | X-RAY DIFFRACTION | 1.6 | true | MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMAESELLQGTLEPTNEPEAIAKIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 1.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 1.B | true | false | 743.075439 | false | 1 | 1 |
1e80__1__1.A__1.B | train | 1e80 | X-RAY DIFFRACTION | 2.05 | true | STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | A | 1.A | CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1)C(=O)NCc1cnc(C)nc1N | 0GQ | 1.B | true | false | 792.501038 | false | 1 | 1 |
1e7r__1__2.A__2.B | train | 1e7r | X-RAY DIFFRACTION | 1.6 | true | MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMAESELLQGTLEPTNEPEAIAKIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 2.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 2.B | true | false | 743.075439 | false | 1 | 1 |
1e83__1__1.A_2.A__1.B | train | 1e83 | X-RAY DIFFRACTION | 2.05 | true | QFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.B | true | true | 618.192932 | false | 2 | 1 |
1e86__1__2.A__2.B_2.C | train | 1e86 | X-RAY DIFFRACTION | 1.95 | true | QFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | A | 2.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 2.B | true | true | 618.192932 | false | 1 | 2 |
1e7r__1__2.A__2.C | train | 1e7r | X-RAY DIFFRACTION | 1.6 | true | MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMAESELLQGTLEPTNEPEAIAKIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 2.A | CC(=O)OP(=O)(O)O | UVW | 2.C | true | false | 139.987457 | false | 1 | 1 |
1e7u__1__1.A__1.B | train | 1e7u | X-RAY DIFFRACTION | 2 | true | AASEETLAFQRQLNALIGYDVTDVSNVHDDELEFTRRRLVTPRMAEVAGRDPKLYAMHPWVTSKPLPEYLLKKITNNCVFIVIHRSTTSQTIKVSADDTPGTILQSFFTKMAKKKSLMDIPESQNERDFVLRVCGRDEYLVGETPIKNFQWVRQCLKNGEEIHLVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRTADLTVFVEANIQYGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGAKPALSGKTSAEMPSPESKGKAQLLYYVNLLLIDHRFLLRHGEYVLHMWQLSGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHRPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKDPKAYPKLFSSVKWGQQEIVAKTYQLLAKREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIDMLQKVTIDIKSLSAEKYDVSSQVISQLKQKLENLQNLNLPQSFRVPYDPGLKAGALVIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLSHWLKEKCPIEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMISETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSLHFQKFQDVCVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKSEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA | A | 1.A | COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O | KWT | 1.B | true | true | 428.147125 | true | 1 | 1 |
1e83__1__1.A_2.A__2.B | train | 1e83 | X-RAY DIFFRACTION | 2.05 | true | QFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 2.B | true | true | 618.192932 | false | 2 | 1 |
1e8d__1__1.A_2.B__1.D_1.E | train | 1e8d | X-RAY DIFFRACTION | 2.2 | true | PISKMVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGEACAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA | A | 1.A | CC(C)(O)C#N | CNH | 1.D | true | false | 85.052765 | false | 2 | 2 |
1e85__1__1.A_2.A__2.B_2.C | train | 1e85 | X-RAY DIFFRACTION | 1.35 | true | QFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 2.B | true | true | 618.192932 | false | 2 | 2 |
1e85__1__1.A_2.A__1.B_1.C | train | 1e85 | X-RAY DIFFRACTION | 1.35 | true | QFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.B | true | true | 618.192932 | false | 2 | 2 |
1e7v__1__1.A__1.B | train | 1e7v | X-RAY DIFFRACTION | 2.4 | true | AASEETLAFQRQLNALIGYDVTDVSNVHDDELEFTRRRLVTPRMAEVAGRDPKLYAMHPWVTSKPLPEYLLKKITNNCVFIVIHRSTTSQTIKVSADDTPGTILQSFFTKMAKKKSLMDIPESQNERDFVLRVCGRDEYLVGETPIKNFQWVRQCLKNGEEIHLVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRTADLTVFVEANIQYGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSGKTSAEMPSPESKGKAQLLYYVNLLLIDHRFLLRHGEYVLHMWQLSGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHRPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKDPKAYPKLFSSVKWGQQEIVAKTYQLLAKREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIDMLQKVTIDIKSLSAEKYDVSSQVISQLKQKLENLQNLNLPQSFRVPYDPGLKAGALVIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLSHWLKEKCPIEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMISETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSLHFQKFQDVCVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKSEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA | A | 1.A | O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 | LY2 | 1.B | true | false | 307.12085 | true | 1 | 1 |
1e82__1__1.A__1.B | train | 1e82 | X-RAY DIFFRACTION | 2.05 | true | STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | A | 1.A | CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1 | M90 | 1.B | true | false | 655.340332 | false | 1 | 1 |
1e88__1__1.A__1.B | train | 1e88 | SOLUTION NMR | null | true | YGHCVTDSGVVYSVGMQWLKTQGNKQMLCTCLGNGVSCQETAVTQTYGGNSNGEPCVLPFTYNGRTFYSCTTEGRQDGHLWCSTTSNYEQDQKYSFCTDHTVLVQTRGGNSNGALCHFPFLYNNHNYTDCTSEGRRDNMKWCGTTQNYDADQKFGFCPMA | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.B | true | true | 221.089935 | false | 1 | 1 |
1e84__1__1.A_2.A__1.B | train | 1e84 | X-RAY DIFFRACTION | 1.9 | true | QFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.B | true | true | 618.192932 | false | 2 | 1 |
1e8d__1__1.B__1.F | train | 1e8d | X-RAY DIFFRACTION | 2.2 | true | PISKMVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGEACAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA | B | 1.B | CC(C)(O)C#N | CNH | 1.F | true | false | 85.052765 | false | 1 | 1 |
1e81__1__1.A__1.B | train | 1e81 | X-RAY DIFFRACTION | 2.05 | true | STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | A | 1.A | CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)Cn1ccccc1=O | M91 | 1.B | true | false | 655.340332 | false | 1 | 1 |
1e7w__1__1.A_2.B__2.G_2.H_2.I | train | 1e7w | X-RAY DIFFRACTION | 1.75 | true | GSHMTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | B | 2.B | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | NDP | 2.G | true | false | 745.091125 | false | 2 | 3 |
1e7w__1__1.A_2.B__2.G_2.H_2.I | train | 1e7w | X-RAY DIFFRACTION | 1.75 | true | GSHMTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | A | 1.A | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | MTX | 2.H | true | false | 454.171326 | false | 2 | 3 |
1e7s__1__1.A__1.B_1.C | train | 1e7s | X-RAY DIFFRACTION | 1.5 | true | MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMAESELLQGTLEPTNEPYAIARIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 1.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 1.B | true | false | 743.075439 | false | 1 | 2 |
1e7s__1__1.A__1.B_1.C | train | 1e7s | X-RAY DIFFRACTION | 1.5 | true | MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMAESELLQGTLEPTNEPYAIARIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 1.A | CC(=O)OP(=O)(O)O | UVW | 1.C | true | false | 139.987457 | false | 1 | 2 |
1e7s__1__2.A__2.B_2.C | train | 1e7s | X-RAY DIFFRACTION | 1.5 | true | MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMAESELLQGTLEPTNEPYAIARIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 2.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 2.B | true | false | 743.075439 | false | 1 | 2 |
1e7s__1__2.A__2.B_2.C | train | 1e7s | X-RAY DIFFRACTION | 1.5 | true | MSKQRVFIAGHRGMVGSAIRRQLEQRGDVELVLRTRDELNLLDSRAVHDFFASERIDQVYLAAAKVGGIVANNTYPADFIYQNMMIESNIIHAAHQNDVNKLLFLGSSCIYPKLAKQPMAESELLQGTLEPTNEPYAIARIAGIKLCESYNRQYGRDYRSVMPTNLYGPHDNFHPSNSHVIPALLRRFHEATAQSAPDVVVWGSGTPMREFLHVDDMAAASIHVMELAHEVWLENTQPMLSHINVGTGVDCTIRELAQTIAKVVGYKGRVVFDASKPDGTPRKLLDVTRLHQLGWYHEISLEAGLASTYQWFLENQDRFRG | A | 2.A | CC(=O)OP(=O)(O)O | UVW | 2.C | true | false | 139.987457 | false | 1 | 2 |
1e8b__1__1.A__1.B | train | 1e8b | SOLUTION NMR | null | true | YGHCVTDSGVVYSVGMQWLKTQGNKQMLCTCLGNGVSCQETAVTQTYGGNSNGEPCVLPFTYNGRTFYSCTTEGRQDGHLWCSTTSNYEQDQKYSFCTDHTVLVQTRGGNSNGALCHFPFLYNNHNYTDCTSEGRRDNMKWCGTTQNYDADQKFGFCPMA | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.B | true | true | 221.089935 | false | 1 | 1 |
1e7w__1__1.B_2.A__1.G_1.H_1.I | train | 1e7w | X-RAY DIFFRACTION | 1.75 | true | GSHMTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | B | 1.B | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | NDP | 1.G | true | false | 745.091125 | false | 2 | 3 |
1e7w__1__1.B_2.A__1.G_1.H_1.I | train | 1e7w | X-RAY DIFFRACTION | 1.75 | true | GSHMTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | B | 1.B | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | MTX | 1.H | true | false | 454.171326 | false | 2 | 3 |
1e8d__1__1.A__1.C | train | 1e8d | X-RAY DIFFRACTION | 2.2 | true | PISKMVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGEACAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA | A | 1.A | CC(C)(O)C#N | CNH | 1.C | true | false | 85.052765 | false | 1 | 1 |
1e8d__1__1.B_2.A__2.D_2.E | train | 1e8d | X-RAY DIFFRACTION | 2.2 | true | PISKMVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGEACAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA | B | 1.B | CC(C)(O)C#N | CNH | 2.D | true | false | 85.052765 | false | 2 | 2 |
1e7w__1__1.B_2.A__2.C_2.D_2.F | train | 1e7w | X-RAY DIFFRACTION | 1.75 | true | GSHMTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | A | 2.A | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | NDP | 2.C | true | false | 745.091125 | false | 2 | 3 |
1e7w__1__1.B_2.A__2.C_2.D_2.F | train | 1e7w | X-RAY DIFFRACTION | 1.75 | true | GSHMTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | B | 1.B | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | MTX | 2.D | true | false | 454.171326 | false | 2 | 3 |
1e8d__1__2.A__2.C | train | 1e8d | X-RAY DIFFRACTION | 2.2 | true | PISKMVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGEACAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA | A | 2.A | CC(C)(O)C#N | CNH | 2.C | true | false | 85.052765 | false | 1 | 1 |
1e8e__1__1.A__1.B | train | 1e8e | SOLUTION NMR | null | true | DVTNAEKLVYKYTNIAHSANPMYEAPSITDGKIFFNRKFKTPSGKEAACASCHTNNPANVGKNIVTGKEIPPLAPRVNTKRFTDIDKVEDEFTKHCNDILGADCSPSEKANFIAYLLTETKPTK | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.B | true | true | 618.192932 | false | 1 | 1 |
1e8d__1__2.B__2.F | train | 1e8d | X-RAY DIFFRACTION | 2.2 | true | PISKMVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGEACAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA | B | 2.B | CC(C)(O)C#N | CNH | 2.F | true | false | 85.052765 | false | 1 | 1 |
1e8x__1__1.A__1.B_1.C_1.G | train | 1e8x | X-RAY DIFFRACTION | 2.2 | true | AASEETLAFQRQLNALIGYDVTDVSNVHDDELEFTRRRLVTPRMAEVAGRDPKLYAMHPWVTSKPLPEYLLKKITNNCVFIVIHRSTTSQTIKVSADDTPGTILQSFFTKMAKKKSLMDIPESQNERDFVLRVCGRDEYLVGETPIKNFQWVRQCLKNGEEIHLVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRTADLTVFVEANIQYGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSGKTSAEMPSPESKGKAQLLYYVNLLLIDHRFLLRHGEYVLHMWQLSGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHRPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKDPKAYPKLFSSVKWGQQEIVAKTYQLLAKREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIDMLQKVTIDIKSLSAEKYDVSSQVISQLKQKLENLQNLNLPQSFRVPYDPGLKAGALVIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLSHWLKEKCPIEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMISETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSLHFQKFQDVCVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKSEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.B | true | false | 506.995758 | false | 1 | 3 |
1e8x__1__1.A__1.B_1.C_1.G | train | 1e8x | X-RAY DIFFRACTION | 2.2 | true | AASEETLAFQRQLNALIGYDVTDVSNVHDDELEFTRRRLVTPRMAEVAGRDPKLYAMHPWVTSKPLPEYLLKKITNNCVFIVIHRSTTSQTIKVSADDTPGTILQSFFTKMAKKKSLMDIPESQNERDFVLRVCGRDEYLVGETPIKNFQWVRQCLKNGEEIHLVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRTADLTVFVEANIQYGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSGKTSAEMPSPESKGKAQLLYYVNLLLIDHRFLLRHGEYVLHMWQLSGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHRPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKDPKAYPKLFSSVKWGQQEIVAKTYQLLAKREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIDMLQKVTIDIKSLSAEKYDVSSQVISQLKQKLENLQNLNLPQSFRVPYDPGLKAGALVIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLSHWLKEKCPIEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMISETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSLHFQKFQDVCVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKSEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA | A | 1.A | [Lu+3] | LU | 1.C | false | false | 174.939133 | false | 1 | 3 |
1e86__1__1.A__1.B_1.C | train | 1e86 | X-RAY DIFFRACTION | 1.95 | true | QFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.B | true | true | 618.192932 | false | 1 | 2 |
1e8k__1__1.A__1.B_1.C | train | 1e8k | X-RAY DIFFRACTION | 1.9 | true | MSRSKVFFDITIGGKASGRIVMELYDDVVPKTAGNFRALCTGENGIGKSGKPLHFKGSKFHRIIPNFMIQGGDFTRGNGTGGESIYGEKFPDENFKEKHTGPGVLSMANAGPNTNGSQFFLCTVKTEWLDGKHVVFGRVVEGLDVVKAVESNGSQSGKPVKDCMIADCGQLKA | A | 1.A | C[C@H](N)C(=O)O | ALA | 1.B | true | false | 89.047676 | false | 1 | 2 |
1e8k__1__1.A__1.B_1.C | train | 1e8k | X-RAY DIFFRACTION | 1.9 | true | MSRSKVFFDITIGGKASGRIVMELYDDVVPKTAGNFRALCTGENGIGKSGKPLHFKGSKFHRIIPNFMIQGGDFTRGNGTGGESIYGEKFPDENFKEKHTGPGVLSMANAGPNTNGSQFFLCTVKTEWLDGKHVVFGRVVEGLDVVKAVESNGSQSGKPVKDCMIADCGQLKA | A | 1.A | O=C(O)[C@@H]1CCCN1 | PRO | 1.C | true | false | 115.063332 | false | 1 | 2 |
1e8z__1__1.A__1.B | train | 1e8z | X-RAY DIFFRACTION | 2.4 | true | MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVRLLYYVNLLLIDHRFLLRRGEYVLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSAHHHHHH | A | 1.A | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | STU | 1.B | true | false | 466.2005 | false | 1 | 1 |
1e8w__1__1.A__1.B | train | 1e8w | X-RAY DIFFRACTION | 2.5 | true | AASEETLAFQRQLNALIGYDVTDVSNVHDDELEFTRRRLVTPRMAEVAGRDPKLYAMHPWVTSKPLPEYLLKKITNNCVFIVIHRSTTSQTIKVSADDTPGTILQSFFTKMAKKKSLMDIPESQNERDFVLRVCGRDEYLVGETPIKNFQWVRQCLKNGEEIHLVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRTADLTVFVEANIQYGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSGKTSAEMPSPESKGKAQLLYYVNLLLIDHRFLLRHGEYVLHMWQLSGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHRPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKDPKAYPKLFSSVKWGQQEIVAKTYQLLAKREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIDMLQKVTIDIKSLSAEKYDVSSQVISQLKQKLENLQNLNLPQSFRVPYDPGLKAGALVIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLSHWLKEKCPIEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMISETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSLHFQKFQDVCVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKSEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA | A | 1.A | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | QUE | 1.B | true | false | 302.042664 | false | 1 | 1 |
1e7w__1__1.A_2.B__1.C_1.D_1.F | train | 1e7w | X-RAY DIFFRACTION | 1.75 | true | GSHMTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | A | 1.A | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | NDP | 1.C | true | false | 745.091125 | false | 2 | 3 |
1e7w__1__1.A_2.B__1.C_1.D_1.F | train | 1e7w | X-RAY DIFFRACTION | 1.75 | true | GSHMTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | A | 1.A | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | MTX | 1.D | true | false | 454.171326 | false | 2 | 3 |
1e92__1__1.B_1.C__1.G_1.H | train | 1e92 | X-RAY DIFFRACTION | 2.2 | true | MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | B | 1.B | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 1.G | true | false | 743.075439 | false | 2 | 2 |
1e92__1__1.B_1.C__1.G_1.H | train | 1e92 | X-RAY DIFFRACTION | 2.2 | true | MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | B | 1.B | C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1 | HBI | 1.H | true | false | 239.101837 | false | 2 | 2 |
1e92__1__1.A_1.D__1.E_1.F | train | 1e92 | X-RAY DIFFRACTION | 2.2 | true | MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | A | 1.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 1.E | true | false | 743.075439 | false | 2 | 2 |
1e92__1__1.A_1.D__1.E_1.F | train | 1e92 | X-RAY DIFFRACTION | 2.2 | true | MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | A | 1.A | C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1 | HBI | 1.F | true | false | 239.101837 | false | 2 | 2 |
1e92__1__1.A_1.D__1.N_1.O | train | 1e92 | X-RAY DIFFRACTION | 2.2 | true | MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | D | 1.D | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 1.N | true | false | 743.075439 | false | 2 | 2 |
1e92__1__1.A_1.D__1.N_1.O | train | 1e92 | X-RAY DIFFRACTION | 2.2 | true | MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | A | 1.A | C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1 | HBI | 1.O | true | false | 239.101837 | false | 2 | 2 |
1e94__3__1.E_1.F__1.G | train | 1e94 | X-RAY DIFFRACTION | 2.8 | true | HHHHHHHSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWGQTEQQQEPSAARQAFRKKLREGQLDDKEIEIDLAAAPMGVEIMAPPGMEEMTSQLQSMFQNLGGQKQKARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQHGIVFIDEIDKICKRGESSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQALTTSDFERILTEPNASITVQYKALMATEGVNIEFTDSGIKRIAEAAWQVNESTENIGARRLHTVLERLMEEISYDASDLSGQNITIDADYVSKHLDALVADEDLSRFIL | E | 1.E | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 1.G | true | false | 506.011719 | false | 2 | 1 |
1e90__1__1.A__1.B | train | 1e90 | X-RAY DIFFRACTION | 2.7 | true | AASEETLAFQRQLNALIGYDVTDVSNVHDDELEFTRRRLVTPRMAEVAGRDPKLYAMHPWVTSKPLPEYLLKKITNNCVFIVIHRSTTSQTIKVSADDTPGTILQSFFTKMAKKKSLMDIPESQNERDFVLRVCGRDEYLVGETPIKNFQWVRQCLKNGEEIHLVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRTADLTVFVEANIQYGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSGKTSAEMPSPESKGKAQLLYYVNLLLIDHRFLLRHGEYVLHMWQLSGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHRPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKDPKAYPKLFSSVKWGQQEIVAKTYQLLAKREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIDMLQKVTIDIKSLSAEKYDVSSQVISQLKQKLENLQNLNLPQSFRVPYDPGLKAGALVIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLSHWLKEKCPIEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMISETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSLHFQKFQDVCVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKSEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA | A | 1.A | O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 | MYC | 1.B | true | false | 318.037567 | true | 1 | 1 |
1e92__1__1.B_1.C__1.L_1.M | train | 1e92 | X-RAY DIFFRACTION | 2.2 | true | MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | C | 1.C | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAP | 1.L | true | false | 743.075439 | false | 2 | 2 |
1e92__1__1.B_1.C__1.L_1.M | train | 1e92 | X-RAY DIFFRACTION | 2.2 | true | MTAPTVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPVSGADGSAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRNDEDGHEPCVGDREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRA | B | 1.B | C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1 | HBI | 1.M | true | false | 239.101837 | false | 2 | 2 |
1e94__3__1.F_3.E__1.H | train | 1e94 | X-RAY DIFFRACTION | 2.8 | true | HHHHHHHSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWGQTEQQQEPSAARQAFRKKLREGQLDDKEIEIDLAAAPMGVEIMAPPGMEEMTSQLQSMFQNLGGQKQKARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQHGIVFIDEIDKICKRGESSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQALTTSDFERILTEPNASITVQYKALMATEGVNIEFTDSGIKRIAEAAWQVNESTENIGARRLHTVLERLMEEISYDASDLSGQNITIDADYVSKHLDALVADEDLSRFIL | F | 1.F | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 1.H | true | false | 506.011719 | false | 2 | 1 |
1e94__3__2.E_3.F__3.H | train | 1e94 | X-RAY DIFFRACTION | 2.8 | true | HHHHHHHSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWGQTEQQQEPSAARQAFRKKLREGQLDDKEIEIDLAAAPMGVEIMAPPGMEEMTSQLQSMFQNLGGQKQKARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQHGIVFIDEIDKICKRGESSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQALTTSDFERILTEPNASITVQYKALMATEGVNIEFTDSGIKRIAEAAWQVNESTENIGARRLHTVLERLMEEISYDASDLSGQNITIDADYVSKHLDALVADEDLSRFIL | E | 2.E | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 3.H | true | false | 506.011719 | false | 2 | 1 |
1e84__1__1.A_2.A__2.B | train | 1e84 | X-RAY DIFFRACTION | 1.9 | true | QFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | A | 1.A | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 2.B | true | true | 618.192932 | false | 2 | 1 |
1e94__3__2.E_2.F__2.G | train | 1e94 | X-RAY DIFFRACTION | 2.8 | true | HHHHHHHSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWGQTEQQQEPSAARQAFRKKLREGQLDDKEIEIDLAAAPMGVEIMAPPGMEEMTSQLQSMFQNLGGQKQKARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQHGIVFIDEIDKICKRGESSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQALTTSDFERILTEPNASITVQYKALMATEGVNIEFTDSGIKRIAEAAWQVNESTENIGARRLHTVLERLMEEISYDASDLSGQNITIDADYVSKHLDALVADEDLSRFIL | E | 2.E | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 2.G | true | false | 506.011719 | false | 2 | 1 |
1e94__3__1.E_2.F__2.H | train | 1e94 | X-RAY DIFFRACTION | 2.8 | true | HHHHHHHSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWGQTEQQQEPSAARQAFRKKLREGQLDDKEIEIDLAAAPMGVEIMAPPGMEEMTSQLQSMFQNLGGQKQKARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQHGIVFIDEIDKICKRGESSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQALTTSDFERILTEPNASITVQYKALMATEGVNIEFTDSGIKRIAEAAWQVNESTENIGARRLHTVLERLMEEISYDASDLSGQNITIDADYVSKHLDALVADEDLSRFIL | E | 1.E | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 2.H | true | false | 506.011719 | false | 2 | 1 |
1e9h__1__1.A__1.E | train | 1e9h | X-RAY DIFFRACTION | 2.5 | true | SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | A | 1.A | O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O | INR | 1.E | true | false | 342.031036 | false | 1 | 1 |
1e94__3__3.E_3.F__3.G | train | 1e94 | X-RAY DIFFRACTION | 2.8 | true | HHHHHHHSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWGQTEQQQEPSAARQAFRKKLREGQLDDKEIEIDLAAAPMGVEIMAPPGMEEMTSQLQSMFQNLGGQKQKARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQHGIVFIDEIDKICKRGESSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQALTTSDFERILTEPNASITVQYKALMATEGVNIEFTDSGIKRIAEAAWQVNESTENIGARRLHTVLERLMEEISYDASDLSGQNITIDADYVSKHLDALVADEDLSRFIL | E | 3.E | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 3.G | true | false | 506.011719 | false | 2 | 1 |
1e9h__2__1.C__1.F | train | 1e9h | X-RAY DIFFRACTION | 2.5 | true | SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | C | 1.C | O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O | INR | 1.F | true | false | 342.031036 | false | 1 | 1 |
1eag__1__1.A_2.A__1.B | train | 1eag | X-RAY DIFFRACTION | 2.1 | true | QAVPVTLHNEQVTYAADITVGSNNQKLNVIVDTGSSDLWVPDVNVDCQVTYSDQTADFCKQKGTYDPSGSSASQDLNTPFKIGYGDGSSSQGTLYKDTVGFGGVSIKNQVLADVDSTSIDQGILGVGYKTNEAGGSYDNVPVTLKKQGVIAKNAYSLYLNSPDAATGQIIFGGVDNAKYSGSLIALPVTSDRELRISLGSVEVSGKTINTDNVDVLLDSGTTITYLQQDLADQIIKAFNGKLTQDSNGNSFYEVDCNLSGDVVFNFSKNAKISVPASEFAASLQGDDGQPYDKCQLLFDVNDANILGDNFLRSAYIVYDLDDNEISLAQVKYTSASSISALT | A | 1.A | CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O)C(C)C | A70 | 1.B | true | false | 738.540771 | false | 2 | 1 |
1ea5__1__1.A__1.C | train | 1ea5 | X-RAY DIFFRACTION | 1.8 | true | DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATAC | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.C | true | true | 221.089935 | false | 1 | 1 |
1e9x__1__1.A__1.B_1.C | train | 1e9x | X-RAY DIFFRACTION | 2.1 | true | MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRTGVHHHH | A | 1.A | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.B | true | false | 616.177307 | false | 1 | 2 |
1e9x__1__1.A__1.B_1.C | train | 1e9x | X-RAY DIFFRACTION | 2.1 | true | MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRTGVHHHH | A | 1.A | c1ccc(-c2cnc[nH]2)cc1 | PIM | 1.C | true | false | 144.068741 | false | 1 | 2 |
1ea1__1__1.A__1.B_1.C | train | 1ea1 | X-RAY DIFFRACTION | 2.21 | true | MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRTGVHHHH | A | 1.A | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.B | true | false | 616.177307 | false | 1 | 2 |
1ea1__1__1.A__1.B_1.C | train | 1ea1 | X-RAY DIFFRACTION | 2.21 | true | MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRTGVHHHH | A | 1.A | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | TPF | 1.C | true | false | 306.104065 | false | 1 | 2 |
1ea6__1__1.A__1.C_1.D | train | 1ea6 | X-RAY DIFFRACTION | 2.7 | true | MERAESSSTEPAKAIKPIDRKSVHQICSGQVVLSLSTAVKELVENSLDAGATNIDLKLKDYGVDLIEVSDNGCGVEEENFEGLTLKHHTSKIQEFADLTQVETFGFRGEALSSLCALSDVTISTCHASAKVGTRLMFDHNGKIIQKTPYPRPRGTTVSVQQLFSTLPVRHKEFQRNIKKEYAKMVQVLHAYCIISAGIRVSCTNQLGQGKRQPVVCTGGSPSIKENIGSVFGQKQLQSLIPFVQLPPSDSVCEEYGLSCSDALHNLFYISGFISQCTHGVGRSSTDRQFFFINRRPCDPAKVCRLVNEVYHMYNRHQYPFVVLNISVDSECVDINVTPDKRQILLQEEKLLLAVLKTSLIGMFD | A | 1.A | [Mg+2] | MG | 1.C | false | false | 23.983944 | true | 1 | 2 |
1ea6__1__1.A__1.C_1.D | train | 1ea6 | X-RAY DIFFRACTION | 2.7 | true | MERAESSSTEPAKAIKPIDRKSVHQICSGQVVLSLSTAVKELVENSLDAGATNIDLKLKDYGVDLIEVSDNGCGVEEENFEGLTLKHHTSKIQEFADLTQVETFGFRGEALSSLCALSDVTISTCHASAKVGTRLMFDHNGKIIQKTPYPRPRGTTVSVQQLFSTLPVRHKEFQRNIKKEYAKMVQVLHAYCIISAGIRVSCTNQLGQGKRQPVVCTGGSPSIKENIGSVFGQKQLQSLIPFVQLPPSDSVCEEYGLSCSDALHNLFYISGFISQCTHGVGRSSTDRQFFFINRRPCDPAKVCRLVNEVYHMYNRHQYPFVVLNISVDSECVDINVTPDKRQILLQEEKLLLAVLKTSLIGMFD | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ADP | 1.D | true | false | 427.029419 | true | 1 | 2 |
1eah__1__10.A_10.C_6.C__10.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 10.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 10.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__10.A_10.C_6.C__10.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 10.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 10.E | true | false | 422.024323 | false | 3 | 1 |
1eag__1__1.A_2.A__2.B | train | 1eag | X-RAY DIFFRACTION | 2.1 | true | QAVPVTLHNEQVTYAADITVGSNNQKLNVIVDTGSSDLWVPDVNVDCQVTYSDQTADFCKQKGTYDPSGSSASQDLNTPFKIGYGDGSSSQGTLYKDTVGFGGVSIKNQVLADVDSTSIDQGILGVGYKTNEAGGSYDNVPVTLKKQGVIAKNAYSLYLNSPDAATGQIIFGGVDNAKYSGSLIALPVTSDRELRISLGSVEVSGKTINTDNVDVLLDSGTTITYLQQDLADQIIKAFNGKLTQDSNGNSFYEVDCNLSGDVVFNFSKNAKISVPASEFAASLQGDDGQPYDKCQLLFDVNDANILGDNFLRSAYIVYDLDDNEISLAQVKYTSASSISALT | A | 1.A | CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O)C(C)C | A70 | 2.B | true | false | 738.540771 | false | 2 | 1 |
1eah__1__1.A_1.C_2.C__1.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 1.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 1.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__1.A_1.C_2.C__1.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 1.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 1.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__10.C_9.A_9.C__9.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 10.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 9.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__10.C_9.A_9.C__9.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 9.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 9.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__13.A_13.C_14.C__13.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 13.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 13.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__13.A_13.C_14.C__13.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 13.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 13.E | true | false | 422.024323 | false | 3 | 1 |
1ea5__1__2.A__2.C | train | 1ea5 | X-RAY DIFFRACTION | 1.8 | true | DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATAC | A | 2.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 2.C | true | true | 221.089935 | false | 1 | 1 |
1eah__1__12.A_12.C_13.C__12.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 12.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 12.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__12.A_12.C_13.C__12.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 12.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 12.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__11.A_11.C_12.C__11.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 11.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 11.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__11.A_11.C_12.C__11.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 11.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 11.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__11.C_15.A_15.C__15.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 11.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 15.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__11.C_15.A_15.C__15.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 15.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 15.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__18.A_18.C_19.C__18.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 18.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 18.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__18.A_18.C_19.C__18.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 18.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 18.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__19.A_19.C_20.C__19.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 19.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 19.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__19.A_19.C_20.C__19.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 19.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 19.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__16.C_20.A_20.C__20.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 16.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 20.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__16.C_20.A_20.C__20.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 20.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 20.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__14.A_14.C_15.C__14.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 14.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 14.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__14.A_14.C_15.C__14.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 14.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 14.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__16.A_16.C_17.C__16.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 16.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 16.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__16.A_16.C_17.C__16.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLPVLNTPGSNQYLTADNYQSPCAIPEFDVTPPIDIPGEVRNMMELAEIDTMIPLNLTNQRKNTMDMYRVELNDAAHSDTPILCLSLSPASDPRLAHTMLGEILNYYTHWAGSLKFTFLFCGSMMATGKLLVSYAPPGAEAPKSRKEAMLGTHVIWDIGLQSSCTMVVPWISNTTYRQTINDSFTEGGYISMFYQTRVVVPLSTPRKMDILGFVSACNDFSVRLLRDTTHISQEAMPQ | C | 16.C | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 16.E | true | false | 422.024323 | false | 3 | 1 |
1eah__1__2.A_2.C_3.C__2.E | train | 1eah | X-RAY DIFFRACTION | 2.9 | true | GLGDLIEGVVEGVTRNALTPLTPANNLPDTQSSGPAHSKETPALTAVETGATNPLVPSDTVQTRHVIQKRTRSESTVESFFARGACVAIIEVDNDAPTKRASKLFSVWKITYKDTVQLRRKLEFFTYSRFDMEFTFVVTSNYTDANNGHALNQVYQIMYIPPGAPIPGKWNDYTWQTSSNPSVFYTYGAPPARISVPYVGIANAYSHFYDGFAKVPLAGQASTEGDSLYGAASLNDFGSLAVRVVNDHNPTKLTSKIRVYMKPKHVRVWCPRPPRAVPYYGPGVDYKDGLAPLPGKGLTTY | A | 2.A | COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 | SC4 | 2.E | true | false | 422.024323 | false | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.