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SummaryGeometryRelated PDB entries

9L4

Summary
Name:3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
Formula:C28 H23 Cl2 F2 N3 O3
Formal charge:0
Formula weight:558.403 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
OpenEye OEToolkits2.0.63-chloranyl-4-[[(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3(C(C(=O)Nc1c(Cl)cc(C(O)=O)cc1)C2CCCCC2)c5cc(c(cc5nc3c4ccc(Cl)cc4)F)F
InChIInChI1.03InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
InChIKeyInChI1.03OLLRSJLKNAIFCJ-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(Cl)c1
SMILESCACTVS3.385OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(Cl)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5Cl)C(=O)O)F)F)Cl
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5Cl)C(=O)O)F)F)Cl

218853

PDB entries from 2024-04-24

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