Structure of PDB 6xec Chain B Binding Site BS04 |
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| Ligand ID | V1S |
| InChI | InChI=1S/C28H38FN5O3/c1-3-28(36,37)12-6-4-5-7-22(32-26(35)21-17-27(21)13-15-34(2)16-14-27)24-23(18-30)31-25(33-24)19-8-10-20(29)11-9-19/h8-11,21-22,36-37H,3-7,12-17H2,1-2H3,(H,31,33)(H,32,35)/t21-,22+/m1/s1 |
| InChIKey | HQQQLMWKYHVCDC-YADHBBJMSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | N#Cc1c(nc(n1)c2ccc(cc2)F)C(NC(C4C3(CCN(C)CC3)C4)=O)CCCCCC(CC)(O)O | | CACTVS 3.385 | CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4 | | CACTVS 3.385 | CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4 | | OpenEye OEToolkits 2.0.7 | CCC(CCCCCC(c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)C3CC34CCN(CC4)C)(O)O | | OpenEye OEToolkits 2.0.7 | CCC(CCCCC[C@@H](c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)[C@H]3CC34CCN(CC4)C)(O)O |
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| Formula | C28 H38 F N5 O3 |
| Name | (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide |
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| PDB chain | 6xec Chain B Residue 408
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