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9MM

Summary
Name:4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid
Formula:C28 H24 Cl F3 N2 O3
Formal charge:0
Formula weight:528.95 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid
OpenEye OEToolkits2.0.64-[(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-ethoxy]-3-fluoranyl-benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3(C(C1CCCCC1)COc2c(F)cc(C(O)=O)cc2)c5cc(F)c(cc5nc3c4ccc(cc4)Cl)F
InChIInChI1.03InChI=1S/C28H24ClF3N2O3/c29-19-9-6-17(7-10-19)27-33-23-13-20(30)21(31)14-24(23)34(27)25(16-4-2-1-3-5-16)15-37-26-11-8-18(28(35)36)12-22(26)32/h6-14,16,25H,1-5,15H2,(H,35,36)/t25-/m1/s1
InChIKeyInChI1.03CPOSGAZIIDJVMJ-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
SMILESCACTVS3.385OC(=O)c1ccc(OC[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2nc3cc(c(cc3n2[C@H](COc4ccc(cc4F)C(=O)O)C5CCCCC5)F)F)Cl
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(COc4ccc(cc4F)C(=O)O)C5CCCCC5)F)F)Cl

224931

PDB entries from 2024-09-11

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