SEQ2FUN

BioLiP

PDB CCD ID: OLF
Number of entries in BioLiP: 2
Chemical formula: C29 H26 Cl F2 N3 O3
InChI: 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
InChIKey: XAVJTYOBWCSWFJ-SANMLTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O
ACDLabs 12.01O=C(O)c1ccc(c(c1)C)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5
OpenEye OEToolkits 1.7.0Cc1cc(ccc1NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)C(=O)O
OpenEye OEToolkits 1.7.0Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)C(=O)O
CACTVS 3.370Cc1cc(ccc1NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O
Name:4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid
ChEMBL: CHEMBL1615150
ZINC: ZINC000064744159
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).