Structure of PDB 8zfk Chain E Binding Site BS01 |
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| Ligand ID | A1D8E |
| InChI | InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1 |
| InChIKey | WTERNLDOAPYGJD-SFHVURJKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[C](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C#N | | CACTVS 3.385 | C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C#N | | OpenEye OEToolkits 2.0.7 | CC(COc1cc(ccc1C(F)(F)F)C#N)(C#N)NC(=O)c2ccc(cc2)SC(F)(F)F | | OpenEye OEToolkits 2.0.7 | C[C@@](COc1cc(ccc1C(F)(F)F)C#N)(C#N)NC(=O)c2ccc(cc2)SC(F)(F)F |
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| Formula | C20 H13 F6 N3 O2 S |
| Name | ~{N}-[(2~{S})-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide;
monepantel |
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| PDB chain | 8zfk Chain D Residue 602
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