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9LS

Summary
Name:(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide
Formula:C27 H23 Cl F3 N3 O
Formal charge:0
Formula weight:497.939 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide
OpenEye OEToolkits2.0.6(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-~{N}-(2-fluorophenyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3(C(C(=O)Nc1c(cccc1)F)C2CCCCC2)c5cc(c(cc5nc3c4ccc(cc4)Cl)F)F
InChIInChI1.03InChI=1S/C27H23ClF3N3O/c28-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)29/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)/t25-/m0/s1
InChIKeyInChI1.03JBLFHKBJHMUDCM-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5
SMILESCACTVS3.385Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)F
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)F

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PDB entries from 2024-09-11

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