Structure of PDB 4a07 Chain A Binding Site BS03 |
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Ligand ID | AZ7 |
InChI | InChI=1S/C17H13Cl3N2O2/c18-11-3-1-9(2-4-11)10(6-16(23)24)5-15-21-14-8-12(19)7-13(20)17(14)22-15/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24)/t10-/m0/s1 |
InChIKey | WMLLAHSMFYNLLO-JTQLQIEISA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | OC(=O)C[CH](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(Cl)cc3 | OpenEye OEToolkits 1.9.2 | c1cc(ccc1[C@@H](Cc2[nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl | OpenEye OEToolkits 1.9.2 | c1cc(ccc1C(Cc2[nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl | CACTVS 3.385 | OC(=O)C[C@H](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(Cl)cc3 | ACDLabs 12.01 | Clc1ccc(cc1)C(CC(=O)O)Cc3nc2cc(Cl)cc(Cl)c2n3 |
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Formula | C17 H13 Cl3 N2 O2 |
Name | (3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL-2-YL)BUTANOIC ACID |
ChEMBL | |
DrugBank | |
ZINC | ZINC000072116819
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PDB chain | 4a07 Chain A Residue 700
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