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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1ggn__1__1.A__1.C | train | 1ggn | X-RAY DIFFRACTION | 2.36 | true | SRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | A | 1.A | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 1.C | true | true | 247.024567 | false | 1 | 1 |
1ggd__2__1.B_2.B_2.C__2.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRY | B | 1.B | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 2.E | true | true | 304.17868 | false | 3 | 1 |
1ggd__2__1.B_2.B_2.C__2.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN | C | 2.C | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 2.E | true | true | 304.17868 | false | 3 | 1 |
1gg8__1__1.A_2.A__2.D | train | 1gg8 | X-RAY DIFFRACTION | 2.31 | true | SRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | A | 1.A | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | IMP | 2.D | true | false | 348.047089 | false | 2 | 1 |
1ggd__1__1.B_1.C__1.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRY | B | 1.B | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 1.E | true | true | 304.17868 | false | 2 | 1 |
1ggd__1__1.B_1.C__1.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN | C | 1.C | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 1.E | true | true | 304.17868 | false | 2 | 1 |
1ggd__3__1.B_2.B_2.C__2.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRY | B | 1.B | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 2.E | true | true | 304.17868 | false | 3 | 1 |
1ggd__3__1.B_2.B_2.C__2.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN | C | 2.C | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 2.E | true | true | 304.17868 | false | 3 | 1 |
1gg8__1__2.A__2.C | train | 1gg8 | X-RAY DIFFRACTION | 2.31 | true | SRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | A | 2.A | Cc1ncc(COP(=O)(O)O)c(C=O)c1O | PLP | 2.C | true | true | 247.024567 | false | 1 | 1 |
1gh0__1__1.B_1.E_1.F__1.EA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | B | 1.B | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.EA | true | true | 588.2948 | true | 3 | 1 |
1gh0__1__1.B_1.E_1.F__1.EA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | E | 1.E | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.EA | true | true | 588.2948 | true | 3 | 1 |
1ggd__2__1.B_1.C_2.B__1.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRY | B | 1.B | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 1.E | true | true | 304.17868 | false | 3 | 1 |
1ggd__2__1.B_1.C_2.B__1.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN | C | 1.C | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 1.E | true | true | 304.17868 | false | 3 | 1 |
1ggd__3__1.B_1.C_2.B__1.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRY | B | 1.B | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 1.E | true | true | 304.17868 | false | 3 | 1 |
1ggd__3__1.B_1.C_2.B__1.E | train | 1ggd | X-RAY DIFFRACTION | 1.5 | true | ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN | C | 1.C | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1 | FAF | 1.E | true | true | 304.17868 | false | 3 | 1 |
1gh0__1__1.A_1.B_1.D__1.Y | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | A | 1.A | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.Y | true | true | 588.2948 | true | 3 | 1 |
1gh0__1__1.A_1.B_1.D__1.Y | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | B | 1.B | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.Y | true | true | 588.2948 | true | 3 | 1 |
1gh0__1__1.A_1.K_1.L__1.PA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | A | 1.A | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.PA | true | true | 588.2948 | true | 3 | 1 |
1gh0__1__1.A_1.K_1.L__1.PA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | L | 1.L | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.PA | true | true | 588.2948 | true | 3 | 1 |
1ggi__2__1.D_1.E__1.F | train | 1ggi | X-RAY DIFFRACTION | 2.8 | true | DIVLTQSPGSLAVSLGQRATISCRASESVDDDGNSFLHWYQQKPGQPPKLLIYRSSNLISGIPDRFSGSGSRTDFTLTINPVEADDVATYYCQQSNEDPLTFGAGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC | D | 1.D | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC=O | CYS-LYS-ARG-ILE-HIS-ILE-GLY-PRO-GLY | 1.F | true | false | 963.54364 | false | 2 | 1 |
1ggi__2__1.D_1.E__1.F | train | 1ggi | X-RAY DIFFRACTION | 2.8 | true | QVQLKESGPGILQPSQTLSLTCSFSGFSLSTYGMGVSWIRQPSGKGLEWLAHIFWDGDKRYNPSLKSRLKISKDTSNNQVFLKITSVDTADTATYYCVQEGYIYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGPTIKPC | E | 1.E | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC=O | CYS-LYS-ARG-ILE-HIS-ILE-GLY-PRO-GLY | 1.F | true | false | 963.54364 | false | 2 | 1 |
1ggn__1__1.A__1.B | train | 1ggn | X-RAY DIFFRACTION | 2.36 | true | SRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | A | 1.A | O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | GLS | 1.B | true | false | 248.064453 | false | 1 | 1 |
1gh0__1__1.D__1.CA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | D | 1.D | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.CA | true | false | 588.2948 | true | 1 | 1 |
1gh0__1__1.B__1.Z | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | B | 1.B | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.Z | true | true | 588.2948 | true | 1 | 1 |
1ggn__1__2.A__2.B | train | 1ggn | X-RAY DIFFRACTION | 2.36 | true | SRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | A | 2.A | O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | GLS | 2.B | true | false | 248.064453 | false | 1 | 1 |
1ggi__1__1.A_1.B__1.C | train | 1ggi | X-RAY DIFFRACTION | 2.8 | true | DIVLTQSPGSLAVSLGQRATISCRASESVDDDGNSFLHWYQQKPGQPPKLLIYRSSNLISGIPDRFSGSGSRTDFTLTINPVEADDVATYYCQQSNEDPLTFGAGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC | A | 1.A | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC=O | CYS-LYS-ARG-ILE-HIS-ILE-GLY-PRO-GLY | 1.C | true | false | 963.54364 | false | 2 | 1 |
1ggi__1__1.A_1.B__1.C | train | 1ggi | X-RAY DIFFRACTION | 2.8 | true | QVQLKESGPGILQPSQTLSLTCSFSGFSLSTYGMGVSWIRQPSGKGLEWLAHIFWDGDKRYNPSLKSRLKISKDTSNNQVFLKITSVDTADTATYYCVQEGYIYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGPTIKPC | B | 1.B | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC=O | CYS-LYS-ARG-ILE-HIS-ILE-GLY-PRO-GLY | 1.C | true | false | 963.54364 | false | 2 | 1 |
1gh0__1__1.H_1.K_1.L__1.NA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | H | 1.H | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.NA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.H_1.K_1.L__1.NA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | K | 1.K | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.NA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.C_1.D_1.F__1.BA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | C | 1.C | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.BA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.C_1.D_1.F__1.BA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | D | 1.D | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.BA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.H__1.IA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | H | 1.H | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.IA | true | false | 588.2948 | true | 1 | 1 |
1gg8__1__2.A__2.B | train | 1gg8 | X-RAY DIFFRACTION | 2.31 | true | SRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | A | 2.A | NC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | GLG | 2.B | true | false | 207.07428 | false | 1 | 1 |
1gh0__1__1.E_1.G_1.H__1.JA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | E | 1.E | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.JA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.E_1.G_1.H__1.JA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | H | 1.H | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.JA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.M_1.N_1.P__1.QA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | M | 1.M | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.QA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.M_1.N_1.P__1.QA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | N | 1.N | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.QA | true | false | 588.2948 | true | 3 | 1 |
1gfz__1__1.A__1.D | train | 1gfz | X-RAY DIFFRACTION | 2.3 | true | SRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | A | 1.A | Cn1c(=O)c2c(ncn2C)n(C)c1=O | CFF | 1.D | true | false | 194.080368 | false | 1 | 1 |
1gh0__1__1.G_1.H_1.J__1.HA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | G | 1.G | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.HA | true | true | 588.2948 | true | 3 | 1 |
1gh0__1__1.G_1.H_1.J__1.HA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | H | 1.H | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.HA | true | true | 588.2948 | true | 3 | 1 |
1gh0__1__1.C_1.D_1.I__1.DA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | C | 1.C | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.DA | true | true | 588.2948 | true | 3 | 1 |
1gh0__1__1.C_1.D_1.I__1.DA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | D | 1.D | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.DA | true | true | 588.2948 | true | 3 | 1 |
1gh0__2__1.M_1.N_1.W__1.SA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | M | 1.M | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.SA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.M_1.N_1.W__1.SA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | N | 1.N | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.SA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.I_1.J_1.L__1.KA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | I | 1.I | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.KA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.I_1.J_1.L__1.KA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | J | 1.J | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.KA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.F__1.FA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | F | 1.F | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.FA | true | true | 588.2948 | true | 1 | 1 |
1gh0__2__1.M_1.W_1.X__1.HB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | M | 1.M | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.HB | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.M_1.W_1.X__1.HB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | X | 1.X | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.HB | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.E_1.F_1.G__1.GA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | E | 1.E | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.GA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.E_1.F_1.G__1.GA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | F | 1.F | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.GA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.A_1.B_1.K__1.AA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | A | 1.A | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.AA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.A_1.B_1.K__1.AA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | B | 1.B | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.AA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.L__1.OA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | L | 1.L | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.OA | true | false | 588.2948 | true | 1 | 1 |
1gh0__2__1.O_1.P_1.R__1.TA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | O | 1.O | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.TA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.O_1.P_1.R__1.TA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | P | 1.P | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.TA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.J__1.LA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | J | 1.J | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.LA | true | false | 588.2948 | true | 1 | 1 |
1gh0__2__1.N__1.RA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | N | 1.N | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.RA | true | false | 588.2948 | true | 1 | 1 |
1gh0__2__1.O_1.P_1.U__1.VA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | O | 1.O | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.VA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.O_1.P_1.U__1.VA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | P | 1.P | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.VA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.P__1.UA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | P | 1.P | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.UA | true | false | 588.2948 | true | 1 | 1 |
1gh0__2__1.N_1.Q_1.R__1.WA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | N | 1.N | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.WA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.N_1.Q_1.R__1.WA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | Q | 1.Q | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.WA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.O_1.U_1.V__1.EB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | O | 1.O | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.EB | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.O_1.U_1.V__1.EB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | V | 1.V | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.EB | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.S_1.T_1.V__1.ZA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | S | 1.S | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.ZA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.S_1.T_1.V__1.ZA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | T | 1.T | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.ZA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.R__1.XA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | R | 1.R | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.XA | true | false | 588.2948 | true | 1 | 1 |
1gh0__2__1.Q_1.R_1.S__1.YA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | Q | 1.Q | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.YA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.Q_1.R_1.S__1.YA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | R | 1.R | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.YA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.C_1.I_1.J__1.MA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | C | 1.C | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.MA | true | false | 588.2948 | true | 3 | 1 |
1gh0__1__1.C_1.I_1.J__1.MA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | J | 1.J | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.MA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.T_1.W_1.X__1.FB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | T | 1.T | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.FB | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.T_1.W_1.X__1.FB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | W | 1.W | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.FB | true | false | 588.2948 | true | 3 | 1 |
1gh0__3__1.A_1.B_1.D__1.Y | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | A | 1.A | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.Y | true | true | 588.2948 | true | 3 | 1 |
1gh0__3__1.A_1.B_1.D__1.Y | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | B | 1.B | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.Y | true | true | 588.2948 | true | 3 | 1 |
1gh0__2__1.V__1.DB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | V | 1.V | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.DB | true | false | 588.2948 | true | 1 | 1 |
1gh0__2__1.X__1.GB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | X | 1.X | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.GB | true | false | 588.2948 | true | 1 | 1 |
1gh0__3__1.A_1.B_1.K__1.AA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | A | 1.A | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.AA | true | false | 588.2948 | true | 3 | 1 |
1gh0__3__1.A_1.B_1.K__1.AA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | B | 1.B | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.AA | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.T__1.AB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | T | 1.T | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.AB | true | false | 588.2948 | true | 1 | 1 |
1gh0__3__1.C_1.D_1.F__1.BA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | C | 1.C | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.BA | true | false | 588.2948 | true | 3 | 1 |
1gh0__3__1.C_1.D_1.F__1.BA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | D | 1.D | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.BA | true | false | 588.2948 | true | 3 | 1 |
1gh0__3__1.C_1.D_1.I_1.O__1.DA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | C | 1.C | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.DA | true | true | 588.2948 | true | 4 | 1 |
1gh0__3__1.C_1.D_1.I_1.O__1.DA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | D | 1.D | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.DA | true | true | 588.2948 | true | 4 | 1 |
1gh0__3__1.B__1.Z | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | B | 1.B | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.Z | true | true | 588.2948 | true | 1 | 1 |
1gh0__3__1.C_1.I_1.J_1.O_1.U__1.MA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | C | 1.C | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.MA | true | false | 588.2948 | true | 5 | 1 |
1gh0__3__1.C_1.I_1.J_1.O_1.U__1.MA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | J | 1.J | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.MA | true | false | 588.2948 | true | 5 | 1 |
1gh0__3__1.A_1.K_1.L__1.PA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | A | 1.A | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.PA | true | true | 588.2948 | true | 3 | 1 |
1gh0__3__1.A_1.K_1.L__1.PA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | L | 1.L | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.PA | true | true | 588.2948 | true | 3 | 1 |
1gh0__3__1.H_1.K_1.L__1.NA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | H | 1.H | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.NA | true | false | 588.2948 | true | 3 | 1 |
1gh0__3__1.H_1.K_1.L__1.NA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | K | 1.K | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.NA | true | false | 588.2948 | true | 3 | 1 |
1gh0__3__1.F__1.FA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | F | 1.F | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.FA | true | true | 588.2948 | true | 1 | 1 |
1gh0__2__1.U_1.V_1.X__1.CB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | U | 1.U | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.CB | true | false | 588.2948 | true | 3 | 1 |
1gh0__2__1.U_1.V_1.X__1.CB | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | V | 1.V | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.CB | true | false | 588.2948 | true | 3 | 1 |
1gh0__3__1.B_1.E_1.F__1.EA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | B | 1.B | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.EA | true | true | 588.2948 | true | 3 | 1 |
1gh0__3__1.B_1.E_1.F__1.EA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | E | 1.E | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.EA | true | true | 588.2948 | true | 3 | 1 |
1gh0__3__1.D__1.CA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | D | 1.D | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.CA | true | false | 588.2948 | true | 1 | 1 |
1gh0__3__1.G_1.H_1.J__1.HA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MKTPLTEAVSVADSQGRFLSSTEIQVAFGRFRQAKAGLEAAKALTSKADSLISGAAQAVYNKFPYTTQMQGPNYAADQRGKDKCARDIGYYLRMVTYCLIAGGTGPMDEYLIAGIDEINRTFELSPSWYIEALKYIKANHGLSGDAAVEANSYLDYAINALS | G | 1.G | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.HA | true | true | 588.2948 | true | 3 | 1 |
1gh0__3__1.G_1.H_1.J__1.HA | train | 1gh0 | X-RAY DIFFRACTION | 2.2 | true | MFDAFTKVVSQADTRGEMLSTAQIDALSQMVAESNKRLDVVNRITSNASTIVSNAARSLFAEQPQLIAPGGNAYTSRRMAACLRDMEIILRYVTYAVFAGDASVLEDRCLNGLRETYLALGTPGSSVAVGVGKMKEAALAIVNDPAGITPGDCSALASEIAGYFDRAAAAVS | H | 1.H | CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O | CYC | 1.HA | true | true | 588.2948 | true | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.