Structure of PDB 9cwn Chain A Binding Site BS02 |
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| Ligand ID | EDK |
| InChI | InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1 |
| InChIKey | QTQMRBZOBKYXCG-MHZLTWQESA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4 | | OpenEye OEToolkits 2.0.6 | CN(CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4 | | CACTVS 3.385 | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4 | | CACTVS 3.385 | CN(CCOc1ccc(C[CH](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4 |
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| Formula | C30 H29 N3 O4 |
| Name | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid |
| ChEMBL | CHEMBL434063 |
| DrugBank | |
| ZINC | ZINC000001490073
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| PDB chain | 9cwn Chain A Residue 601
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