Structure of PDB 8fiv Chain A Binding Site BS01 |
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| Ligand ID | Y0I |
| InChI | InChI=1S/C30H28N4O2/c1-22(23-9-4-2-5-10-23)33-30(36)29(26-13-8-20-32-21-26)34(28(35)18-19-31)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-17,19-22,29,31H,18H2,1H3,(H,33,36)/t22-,29+/m0/s1 |
| InChIKey | WSBQTFUCGVUNEH-PZGXJGMVSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CC=N | | CACTVS 3.385 | C[CH](NC(=O)[CH](N(C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4 | | OpenEye OEToolkits 2.0.7 | C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CC=N | | CACTVS 3.385 | C[C@H](NC(=O)[C@H](N(C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4 | | ACDLabs 12.01 | CC(NC(=O)C(N(C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1 |
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| Formula | C30 H28 N4 O2 |
| Name | (3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide |
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| PDB chain | 8fiv Chain A Residue 401
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