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BioLiP

PDB CCD ID: OOK
Number of entries in BioLiP: 2
Chemical formula: C28 H22 Cl F4 N3 O3
InChI: InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
InChIKey: MRVUTCGFXDGVGC-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5c(cc(cc5F)C(=O)O)F)F)F)Cl
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5c(cc(cc5F)C(=O)O)F)F)F)Cl
ACDLabs 12.01O=C(O)c1cc(F)c(c(F)c1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5
CACTVS 3.370OC(=O)c1cc(F)c(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
CACTVS 3.370OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
Name:4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid
ChEMBL: CHEMBL1615154
ZINC: ZINC000043206468
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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