OLF

4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid

Created:2010-09-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count68
Aromatic Bond Count23
2D diagram of OLF

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Chemical Component Summary

Name4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid
Systematic Name (OpenEye OEToolkits)4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]-3-methyl-benzoic acid
FormulaC29 H26 Cl F2 N3 O3
Molecular Weight537.985
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(c(c1)C)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5
SMILESCACTVS3.370Cc1cc(ccc1NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O
SMILESOpenEye OEToolkits1.7.0Cc1cc(ccc1NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)C(=O)O
Canonical SMILESCACTVS3.370 Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)C(=O)O
InChIInChI1.03 InChI=1S/C29H26ClF2N3O3/c1-16-13-19(29(37)38)9-12-23(16)34-28(36)26(17-5-3-2-4-6-17)35-25-15-22(32)21(31)14-24(25)33-27(35)18-7-10-20(30)11-8-18/h7-15,17,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1
InChIKeyInChI1.03 XAVJTYOBWCSWFJ-SANMLTNESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1615150
PubChem 49837867
ChEMBL CHEMBL1615150