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SummaryGeometryRelated PDB entries

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Summary
Name:4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid
Formula:C28 H22 Cl F4 N3 O3
Formal charge:0
Formula weight:559.939 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid
OpenEye OEToolkits1.7.04-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]-3,5-difluoro-benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cc(F)c(c(F)c1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5
SMILES_CANONICALCACTVS3.370OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
SMILESCACTVS3.370OC(=O)c1cc(F)c(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5c(cc(cc5F)C(=O)O)F)F)F)Cl
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5c(cc(cc5F)C(=O)O)F)F)F)Cl
InChIInChI1.03InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
InChIKeyInChI1.03MRVUTCGFXDGVGC-VWLOTQADSA-N

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PDB entries from 2024-09-11

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