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SummaryGeometryRelated PDB entries

OOF

Summary
Name:4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
Formula:C28 H24 Cl F2 N3 O3
Formal charge:0
Formula weight:523.958 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)benzoic acid
OpenEye OEToolkits1.7.04-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(cc1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5
SMILES_CANONICALCACTVS3.370OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
SMILESCACTVS3.370OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)Cl
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)Cl
InChIInChI1.03InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKeyInChI1.03OZGKPOZAIWDSQB-VWLOTQADSA-N

222415

PDB entries from 2024-07-10

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