Structure of PDB 3omm Chain A Binding Site BS02 |
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Ligand ID | OMM |
InChI | InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1 |
InChIKey | DGVNGMXASUNRAO-VWLOTQADSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.0 | c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl | OpenEye OEToolkits 1.7.0 | c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl | ACDLabs 12.01 | O=C(O)c1ccc(c(F)c1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5 | CACTVS 3.370 | OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1 | CACTVS 3.370 | OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1 |
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Formula | C28 H23 Cl F3 N3 O3 |
Name | 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid |
ChEMBL | CHEMBL1615152 |
DrugBank | |
ZINC | ZINC000064744165
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PDB chain | 3omm Chain A Residue 1
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Enzyme Commision number |
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