Structure of PDB 7ufh Chain C Binding Site BS05 |
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| Ligand ID | MWX |
| InChI | InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1 |
| InChIKey | IKZACQMAVUIGPY-HOTGVXAUSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | N=C(N)c1ccc(cc1)c1ccc(cc1)OCC1CC(CC(=O)O)C(=O)N1 | | OpenEye OEToolkits 2.0.7 | [H]/N=C(\c1ccc(cc1)c2ccc(cc2)OC[C@@H]3C[C@H](C(=O)N3)CC(=O)O)/N | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)O)C(=N)N | | CACTVS 3.385 | NC(=N)c1ccc(cc1)c2ccc(OC[CH]3C[CH](CC(O)=O)C(=O)N3)cc2 | | CACTVS 3.385 | NC(=N)c1ccc(cc1)c2ccc(OC[C@@H]3C[C@@H](CC(O)=O)C(=O)N3)cc2 |
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| Formula | C20 H21 N3 O4 |
| Name | Fradafiban;
[(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid |
| ChEMBL | CHEMBL3085474 |
| DrugBank | DB06472 |
| ZINC |
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| PDB chain | 7ufh Chain D Residue 2005
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