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Ligand ID | M99 |
InChI | InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m1/s1 |
InChIKey | SPOLCPORTSDTGD-OAHLLOKOSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | c1cc(c[n+](c1)[O-])C[C@H](c2ccc(c(c2)OC3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O | ACDLabs 10.04 | FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4 | OpenEye OEToolkits 1.5.0 | c1cc(c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O | CACTVS 3.341 | OC(c1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F | CACTVS 3.341 | OC(c1sc(nc1)[C@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F |
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Formula | C23 H18 F8 N2 O4 S |
Name | (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE; 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL |
ChEMBL | |
DrugBank | |
ZINC | ZINC000014955495
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PDB chain | 2fm5 Chain A Residue 601
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