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SummaryGeometryRelated PDB entries

4HI

Summary
Name:(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
Formula:C27 H32 F N3 O5
Formal charge:0
Formula weight:497.558 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits1.5.0(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylmethylcarbamoyl)-5-propan-2-yl-imidazol-1-yl]-3,5-dihydroxy-heptanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NCc3ccccc3)C(C)C
SMILES_CANONICALCACTVS3.341CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccccc2)c3ccc(F)cc3
SMILESCACTVS3.341CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)NCc2ccccc2)c3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)c1c(nc(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NCc3ccccc3
SMILESOpenEye OEToolkits1.5.0CC(C)c1c(nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NCc3ccccc3
InChIInChI1.03InChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1
InChIKeyInChI1.03ATGOOVTXNDYCBK-FGZHOGPDSA-N

222415

건을2024-07-10부터공개중

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