Datasets:
Synthyra
/
PLINDER

Dataset card Data Studio Files
xet
 Community
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
1mx9__1__1.F__1.Y
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
F
1.F
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
NLX
1.Y
true
false
342.169983
false
1
1
1mx9__2__1.G_1.H__1.Z
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
G
1.G
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.Z
true
false
221.089935
false
2
1
1mx9__2__1.H__1.BA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
H
1.H
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.BA
true
false
221.089935
false
1
1
1mx9__1__1.D_1.F__1.X
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
D
1.D
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.X
true
false
221.089935
false
2
1
1mx9__2__1.G__1.AA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
G
1.G
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
NLX
1.AA
true
false
342.169983
false
1
1
1mx9__2__1.H__1.CA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
H
1.H
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
NLX
1.CA
true
false
342.169983
false
1
1
1mx9__2__1.I__1.EA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
I
1.I
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
NLX
1.EA
true
false
342.169983
false
1
1
1mx9__2__1.I__1.DA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
I
1.I
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.DA
true
false
221.089935
false
1
1
1mx9__2__1.J__1.FA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
J
1.J
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.FA
true
false
221.089935
false
1
1
1mx9__2__1.J__1.GA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
J
1.J
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
NLX
1.GA
true
false
342.169983
false
1
1
1mx9__2__1.K_1.L__1.HA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
K
1.K
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.HA
true
false
221.089935
false
2
1
1mx9__2__1.L__1.KA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
L
1.L
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
NLX
1.KA
true
false
342.169983
false
1
1
1mx9__2__1.K__1.IA
train
1mx9
X-RAY DIFFRACTION
2.9
true
HPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAE...
K
1.K
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
NLX
1.IA
true
false
342.169983
false
1
1
1mxf__1__1.A_1.D__1.K_1.L
train
1mxf
X-RAY DIFFRACTION
2.3
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
D
1.D
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.K
true
false
745.091125
false
2
2
1mxf__1__1.A_1.D__1.K_1.L
train
1mxf
X-RAY DIFFRACTION
2.3
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
A
1.A
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
MTX
1.L
true
false
454.171326
false
2
2
1mxh__1__1.B_1.C__1.G_1.H
train
1mxh
X-RAY DIFFRACTION
2.2
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
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
1mxh__1__1.B_1.C__1.G_1.H
train
1mxh
X-RAY DIFFRACTION
2.2
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
B
1.B
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
DHF
1.H
true
false
443.155334
false
2
2
1my2__1__1.C__1.K
train
1my2
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
C
1.C
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
1.K
true
false
186.064056
false
1
1
1mxf__1__1.B_1.C__1.G_1.H
train
1mxf
X-RAY DIFFRACTION
2.3
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
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
true
2
2
1mxf__1__1.B_1.C__1.G_1.H
train
1mxf
X-RAY DIFFRACTION
2.3
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
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
true
2
2
1mxf__1__1.A_1.D__1.E_1.F
train
1mxf
X-RAY DIFFRACTION
2.3
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
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.E
true
false
745.091125
true
2
2
1mxf__1__1.A_1.D__1.E_1.F
train
1mxf
X-RAY DIFFRACTION
2.3
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
A
1.A
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
MTX
1.F
true
false
454.171326
true
2
2
1mxh__1__1.B_1.C__1.I_1.J
train
1mxh
X-RAY DIFFRACTION
2.2
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
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.I
true
false
743.075439
false
2
2
1mxh__1__1.B_1.C__1.I_1.J
train
1mxh
X-RAY DIFFRACTION
2.2
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
B
1.B
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
DHF
1.J
true
false
443.155334
false
2
2
1mxh__1__1.A_1.D__1.K_1.L
train
1mxh
X-RAY DIFFRACTION
2.2
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
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.K
true
false
743.075439
false
2
2
1mxh__1__1.A_1.D__1.K_1.L
train
1mxh
X-RAY DIFFRACTION
2.2
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
A
1.A
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
DHF
1.L
true
false
443.155334
false
2
2
1my2__2__1.B__1.H
train
1my2
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
1.H
true
false
186.064056
false
1
1
1mxf__1__1.B_1.C__1.I_1.J
train
1mxf
X-RAY DIFFRACTION
2.3
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
C
1.C
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.I
true
false
745.091125
false
2
2
1mxf__1__1.B_1.C__1.I_1.J
train
1mxf
X-RAY DIFFRACTION
2.3
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
B
1.B
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
MTX
1.J
true
false
454.171326
false
2
2
1my2__3__1.A__1.E
train
1my2
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
1.E
true
false
186.064056
false
1
1
1my2__3__2.C__2.K
train
1my2
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
C
2.C
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
2.K
true
false
186.064056
false
1
1
1mxh__1__1.A_1.D__1.E_1.F
train
1mxh
X-RAY DIFFRACTION
2.2
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
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
1mxh__1__1.A_1.D__1.E_1.F
train
1mxh
X-RAY DIFFRACTION
2.2
true
MNETSHEASECPAAVITGGARRIGHSIAVRLHQQGFRVVVHYRHSEGAAQRLVAELNAARAGSAVLCKGDLSLSSSLLDCCEDIIDCSFRAFGRCDVLVNNASAYYPTPLLPGDDTNGAADAKPIDAQVAELFGSNAVAPLFLIRAFARRQGEGGAWRSRNLSVVNLCDAMTDLPLPGFCVYTMAKHALGGLTRAAALELAPRHIRVNAVAPGLSLLPPAMPQETQEEYRRKVPLGQSEASAAQIADAIAFLVSKDAGYITGTTLKVDGGLILARA
A
1.A
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
DHF
1.F
true
false
443.155334
false
2
2
1my2__1__1.A__1.E
train
1my2
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
1.E
true
false
186.064056
false
1
1
1mxu__1__1.A__1.E
train
1mxu
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
1.E
true
false
276.969818
false
1
1
1my2__2__2.B__2.H
train
1my2
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
2.B
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
2.H
true
false
186.064056
false
1
1
1my2__3__1.B__1.H
train
1my2
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
1.H
true
false
186.064056
false
1
1
1my3__1__1.A__1.E
train
1my3
X-RAY DIFFRACTION
1.75
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
1.E
true
false
276.969818
false
1
1
1mxo__1__1.A__1.D
train
1mxo
X-RAY DIFFRACTION
1.83
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG...
A
1.A
O=C(Cc1cccs1)N[C@H](B(O)O)c1cccc(C(=O)O)c1
SM2
1.D
true
true
319.068573
true
1
1
1mxt__1__1.A__1.C
train
1mxt
X-RAY DIFFRACTION
0.95
true
DNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIM...
A
1.A
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4c[nH+]c5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
FAE
1.C
true
false
786.164429
false
1
1
1mxu__1__1.C__1.K
train
1mxu
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
C
1.C
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
1.K
true
false
276.969818
false
1
1
1my4__1__1.A__1.E
train
1my4
X-RAY DIFFRACTION
1.9
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
IWD
1.E
true
false
324.955963
false
1
1
1mxo__2__1.B__1.E
train
1mxo
X-RAY DIFFRACTION
1.83
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG...
B
1.B
O=C(Cc1cccs1)N[C@H](B(O)O)c1cccc(C(=O)O)c1
SM2
1.E
true
true
319.068573
true
1
1
1mxu__3__1.A__1.E
train
1mxu
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
1.E
true
false
276.969818
false
1
1
1my3__2__1.B__1.H
train
1my3
X-RAY DIFFRACTION
1.75
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
1.H
true
false
276.969818
false
1
1
1my3__2__2.B__2.H
train
1my3
X-RAY DIFFRACTION
1.75
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
2.B
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
2.H
true
false
276.969818
false
1
1
1my4__1__1.C__1.K
train
1my4
X-RAY DIFFRACTION
1.9
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
C
1.C
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
IWD
1.K
true
false
324.955963
false
1
1
1mxu__3__2.C__2.K
train
1mxu
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
C
2.C
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
2.K
true
false
276.969818
false
1
1
1my4__2__2.B__2.H
train
1my4
X-RAY DIFFRACTION
1.9
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
2.B
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
IWD
2.H
true
false
324.955963
false
1
1
1mxu__2__2.B__2.H
train
1mxu
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
2.B
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
2.H
true
false
276.969818
false
1
1
1my3__1__1.C__1.K
train
1my3
X-RAY DIFFRACTION
1.75
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
C
1.C
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
1.K
true
false
276.969818
false
1
1
1mxu__3__1.B__1.H
train
1mxu
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
1.H
true
false
276.969818
false
1
1
1my4__3__2.C__2.K
train
1my4
X-RAY DIFFRACTION
1.9
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
C
2.C
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
IWD
2.K
true
false
324.955963
false
1
1
1my4__2__1.B__1.H
train
1my4
X-RAY DIFFRACTION
1.9
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
IWD
1.H
true
false
324.955963
false
1
1
1my4__3__1.A__1.E
train
1my4
X-RAY DIFFRACTION
1.9
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
IWD
1.E
true
false
324.955963
false
1
1
1my4__3__1.B__1.H
train
1my4
X-RAY DIFFRACTION
1.9
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
IWD
1.H
true
false
324.955963
false
1
1
1my8__1__1.A__1.D
train
1my8
X-RAY DIFFRACTION
1.72
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG...
A
1.A
O=C(Cc1cccs1)N[C@H](B(O)O)c1ccccc1
SM3
1.D
true
true
275.078735
false
1
1
1myg__2__1.B__1.E_1.F
train
1myg
X-RAY DIFFRACTION
1.75
true
GLSDGEWQLVLNVWGKVEADVAGHGQEVLIRLFKGHPETLEKFDKFKHLKSEDEMKASEDLKKHGNTVLTALGGILKKKGHHEAELTPLAQSHATKHKIPVKYLEFISEAIIQVLQSKHPGDFGADAQGAMSKALELFRNDMAAKYKELGFQG
B
1.B
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.F
true
false
616.177307
false
1
2
1mxu__2__1.B__1.H
train
1mxu
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
BWD
1.H
true
false
276.969818
false
1
1
1myi__1__1.A__1.C
train
1myi
X-RAY DIFFRACTION
2
true
GLSDGEWQLVLNVWGKVEADVAGHGQEVLIRLFKGHPETLEKFDSFKHLKSEDEMKASEDLKKHGNTVLTALGGILKKKGHHEAELTPLAQSHATKHKIPVKYLEFISEAIIQVLQSKHPGDFGADAQGAMSKALELFRNDMAAKYKELGFQG
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.C
true
false
616.177307
false
1
1
1myh__1__1.A__1.C_1.D
train
1myh
X-RAY DIFFRACTION
1.9
true
GLSDGEWQLVLNVWGKVEADVAGHGQEVLIRLFKGHPETLEKFDRFKHLKSEDEMKASEDLKKHGNTVLTALGGILKKKGHHEAELTPLAQSHATKHKIPVKYLEFISEAIIQVLQSKHPGDFGADAQGAMSKALELFRNDMAAKYKELGFQG
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.D
true
false
616.177307
false
1
2
1my8__2__1.B__1.E
train
1my8
X-RAY DIFFRACTION
1.72
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG...
B
1.B
O=C(Cc1cccs1)N[C@H](B(O)O)c1ccccc1
SM3
1.E
true
true
275.078735
true
1
1
1myg__1__1.A__1.D
train
1myg
X-RAY DIFFRACTION
1.75
true
GLSDGEWQLVLNVWGKVEADVAGHGQEVLIRLFKGHPETLEKFDKFKHLKSEDEMKASEDLKKHGNTVLTALGGILKKKGHHEAELTPLAQSHATKHKIPVKYLEFISEAIIQVLQSKHPGDFGADAQGAMSKALELFRNDMAAKYKELGFQG
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.D
true
false
616.177307
false
1
1
1myf__1__1.A__1.B_1.C
train
1myf
SOLUTION NMR
null
true
VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG
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
1myh__2__1.B__1.F
train
1myh
X-RAY DIFFRACTION
1.9
true
GLSDGEWQLVLNVWGKVEADVAGHGQEVLIRLFKGHPETLEKFDRFKHLKSEDEMKASEDLKKHGNTVLTALGGILKKKGHHEAELTPLAQSHATKHKIPVKYLEFISEAIIQVLQSKHPGDFGADAQGAMSKALELFRNDMAAKYKELGFQG
B
1.B
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.F
true
false
616.177307
false
1
1
1myj__1__1.A__1.D
train
1myj
X-RAY DIFFRACTION
1.9
true
GLSDGEWQLVLNVWGKVEADVAGHGQEVLIRLFKGHPETLEKFDKFKHLKSEDEMKASEDLKKHGNTTLTALGGILKKKGHHEAELTPLAQSHATKHKIPVKYLEFISEAIIQVLQSKHPGDFGADAQGAMSKALELFRNDMAAKYKELGFQG
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.D
true
false
616.177307
false
1
1
1myj__2__1.B__1.E_1.F
train
1myj
X-RAY DIFFRACTION
1.9
true
GLSDGEWQLVLNVWGKVEADVAGHGQEVLIRLFKGHPETLEKFDKFKHLKSEDEMKASEDLKKHGNTTLTALGGILKKKGHHEAELTPLAQSHATKHKIPVKYLEFISEAIIQVLQSKHPGDFGADAQGAMSKALELFRNDMAAKYKELGFQG
B
1.B
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.F
true
false
616.177307
false
1
2
1myp__1__1.A_1.B_1.D__1.H
train
1myp
X-RAY DIFFRACTION
3
true
VTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAAR
A
1.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.H
true
true
408.174408
false
3
1
1myp__1__1.A_1.B_1.D__1.H
train
1myp
X-RAY DIFFRACTION
3
true
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.H
true
true
408.174408
false
3
1
1mym__1__1.A__1.C_1.D
train
1mym
X-RAY DIFFRACTION
1.7
true
MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRVKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG
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.C
true
false
616.177307
false
1
2
1myp__1__1.B_1.C_1.D__1.E
train
1myp
X-RAY DIFFRACTION
3
true
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.E
true
true
408.174408
false
3
1
1myp__1__1.B_1.C_1.D__1.E
train
1myp
X-RAY DIFFRACTION
3
true
VTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAAR
C
1.C
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.E
true
true
408.174408
false
3
1
1myi__2__1.B__1.D
train
1myi
X-RAY DIFFRACTION
2
true
GLSDGEWQLVLNVWGKVEADVAGHGQEVLIRLFKGHPETLEKFDSFKHLKSEDEMKASEDLKKHGNTVLTALGGILKKKGHHEAELTPLAQSHATKHKIPVKYLEFISEAIIQVLQSKHPGDFGADAQGAMSKALELFRNDMAAKYKELGFQG
B
1.B
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.D
true
false
616.177307
false
1
1
1myp__1__1.A_1.B__1.L
train
1myp
X-RAY DIFFRACTION
3
true
VTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAAR
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.L
true
false
616.177307
false
2
1
1myp__1__1.A_1.B__1.L
train
1myp
X-RAY DIFFRACTION
3
true
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
B
1.B
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.L
true
false
616.177307
false
2
1
1myp__1__1.B__1.F
train
1myp
X-RAY DIFFRACTION
3
true
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.F
true
true
408.174408
false
1
1
1mvm__6__50.A__42.D
train
1mvm
X-RAY DIFFRACTION
3.5
true
MSDGTSQPDGGNAVHSAARVERAADGPGGSGGGGSGGGGVGVSTGSYDNQTHYRFLGDGWVEITALATRLVHLNMPKSENYCRIRVHNTTDTSVKGNMAKDDAHEQIWTPWSLVDANAWGVWLQPSDWQYICNTMSQLNLVSLDQEIFNVVLKTVTEQDSGGQAIKIYNNDLTACMMVAVDSNNILPYTPAANSMETLGFYPWKPTIASPYRYYFCVDRDLSVTYENQEGTIEHNVMGTPKGMNSQFFTIENTQQITLLRTGDEFATGTYYFDTNPVKLTHTWQTNRQLGQPPLLSTFPEADTDAGTLTAQGSRHGATQM...
A
50.A
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
DA
42.D
true
false
331.068176
false
1
1
1myp__1__1.C_1.D__1.N
train
1myp
X-RAY DIFFRACTION
3
true
VTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAAR
C
1.C
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.N
true
false
616.177307
false
2
1
1myp__1__1.C_1.D__1.N
train
1myp
X-RAY DIFFRACTION
3
true
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
D
1.D
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.N
true
false
616.177307
false
2
1
1myt__1__1.A__1.B
train
1myt
X-RAY DIFFRACTION
1.74
true
ADFDAVLKCWGPVEADYTTMGGLVLTRLFKEHPETQKLFPKFAGIAQADIAGNAAISAHGATVLKKLGELLKAKGSHAAILKPLANSHATKHKIPINNFKLISEVLVKVMHEKAGLDAGGQTALRNVMGIIIADLEANYKELGFSG
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
1
1mz0__1__1.A__1.D_1.E
train
1mz0
X-RAY DIFFRACTION
1.6
true
MVLSEGEWQLVLHVWAKVEADVAGHGQDIYIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKQGVRVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG
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.D
true
false
616.177307
false
1
2
1myp__1__1.D__1.I
train
1myp
X-RAY DIFFRACTION
3
true
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
D
1.D
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.I
true
true
408.174408
false
1
1
1mz4__1__1.A__1.G_1.H_1.J
train
1mz4
X-RAY DIFFRACTION
1.8
true
AELTPEVLTVPLNSEGKTITLTEKQYLEGKRLFQYACASCHVGGITKTNPSLDLRTETLALATPPRDNIEGLVDYMKNPTTYDGEQEIAEVHPSLRSADIFPKMRNLTEKDLVAIAGHILVEPKILGDKWGGGKVYY
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.H
true
true
618.192932
false
1
3
1myz__1__1.A__1.D_1.E
train
1myz
X-RAY DIFFRACTION
1.6
true
MVLSEGEWQLVLHVWAKVEADVAGHGQDIYIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKQGVRVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG
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.D
true
false
616.177307
false
1
2
1mz9__1__1.A_1.B_1.C_1.D_1.E__1.F
train
1mz9
X-RAY DIFFRACTION
1.7
true
MDLAPQMLRELQETNAALQDVRELLRQQVKEITFLKNTVMECDAC
A
1.A
C=C1CC[C@H](O)CC1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
VDY
1.F
true
false
400.334137
false
5
1
1mzc__1__1.A_1.B__1.C
train
1mzc
X-RAY DIFFRACTION
2
true
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE...
A
1.A
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
GLC-FRU
1.C
true
false
342.116211
false
2
1
1mzc__1__1.A_1.B__1.C
train
1mzc
X-RAY DIFFRACTION
2
true
MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD...
B
1.B
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
GLC-FRU
1.C
true
false
342.116211
false
2
1
1mzf__1__2.A__2.B_2.C
train
1mzf
X-RAY DIFFRACTION
2.4
true
GAMAATAAEAVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAI...
A
2.A
[Fe+2]
FE2
2.B
false
false
55.933842
false
1
2
1mzf__1__2.A__2.B_2.C
train
1mzf
X-RAY DIFFRACTION
2.4
true
GAMAATAAEAVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAI...
A
2.A
O=C(O)CCC(=O)C(=O)O
AKG
2.C
true
false
146.02153
false
1
2
1mzc__1__1.A_1.B__1.D_1.E_1.F
train
1mzc
X-RAY DIFFRACTION
2
true
MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD...
B
1.B
[Zn+2]
ZN
1.D
false
false
63.928043
true
2
3
1mzc__1__1.A_1.B__1.D_1.E_1.F
train
1mzc
X-RAY DIFFRACTION
2
true
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE...
A
1.A
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O
FPP
1.E
true
false
382.131012
true
2
3
1mzc__1__1.A_1.B__1.D_1.E_1.F
train
1mzc
X-RAY DIFFRACTION
2
true
MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD...
B
1.B
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O
FPP
1.E
true
false
382.131012
true
2
3
1mzc__1__1.A_1.B__1.D_1.E_1.F
train
1mzc
X-RAY DIFFRACTION
2
true
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE...
A
1.A
CC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
BNE
1.F
true
false
471.263428
true
2
3
1mzc__1__1.A_1.B__1.D_1.E_1.F
train
1mzc
X-RAY DIFFRACTION
2
true
MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD...
B
1.B
CC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
BNE
1.F
true
false
471.263428
true
2
3
1myp__1__1.B__1.G
train
1myp
X-RAY DIFFRACTION
3
true
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.G
true
true
408.174408
false
1
1
1mz9__1__1.A_1.B_1.C_1.D_1.E__1.G
train
1mz9
X-RAY DIFFRACTION
1.7
true
MDLAPQMLRELQETNAALQDVRELLRQQVKEITFLKNTVMECDAC
A
1.A
C=C1CC[C@H](O)CC1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
VDY
1.G
true
false
400.334137
false
5
1
1mzf__1__1.A__1.B_1.C
train
1mzf
X-RAY DIFFRACTION
2.4
true
GAMAATAAEAVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAI...
A
1.A
[Fe+2]
FE2
1.B
false
false
55.933842
false
1
2
1mzf__1__1.A__1.B_1.C
train
1mzf
X-RAY DIFFRACTION
2.4
true
GAMAATAAEAVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAI...
A
1.A
O=C(O)CCC(=O)C(=O)O
AKG
1.C
true
false
146.02153
false
1
2
1mzf__2__2.A__2.B_2.C
train
1mzf
X-RAY DIFFRACTION
2.4
true
GAMAATAAEAVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAI...
A
2.A
[Fe+2]
FE2
2.B
false
false
55.933842
false
1
2
1mzf__2__2.A__2.B_2.C
train
1mzf
X-RAY DIFFRACTION
2.4
true
GAMAATAAEAVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAI...
A
2.A
O=C(O)CCC(=O)C(=O)O
AKG
2.C
true
false
146.02153
false
1
2