Structure of PDB 8ea8 Chain A Binding Site BS01 |
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| Ligand ID | VML |
| InChI | InChI=1S/C24H19F6N3O2/c1-33(2)22(35)20(15-4-3-5-17(12-15)24(28,29)30)32-21(34)19-13-31-11-10-18(19)14-6-8-16(9-7-14)23(25,26)27/h3-13,20H,1-2H3,(H,32,34)/t20-/m0/s1 |
| InChIKey | ZMELGOOSPVFBKG-FQEVSTJZSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F | | CACTVS 3.385 | CN(C)C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F | | OpenEye OEToolkits 2.0.7 | CN(C)C(=O)C(c1cccc(c1)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F | | CACTVS 3.385 | CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F | | ACDLabs 12.01 | O=C(NC(c1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F |
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| Formula | C24 H19 F6 N3 O2 |
| Name | N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
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| PDB chain | 8ea8 Chain B Residue 404
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