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SummaryGeometryRelated PDB entries

9LA

Summary
Name:4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid
Formula:C28 H25 Cl F2 N2 O3
Formal charge:0
Formula weight:510.96 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3(C(C1CCCCC1)COc2ccc(cc2)C(O)=O)c5cc(F)c(cc5nc3c4ccc(cc4)Cl)F
InChIInChI1.03InChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1
InChIKeyInChI1.03DLAMZHRFSSYYFX-AREMUKBSSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
SMILESCACTVS3.385OC(=O)c1ccc(OC[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2nc3cc(c(cc3n2[C@H](COc4ccc(cc4)C(=O)O)C5CCCCC5)F)F)Cl
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(COc4ccc(cc4)C(=O)O)C5CCCCC5)F)F)Cl

218853

PDB entries from 2024-04-24

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