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BioLiP

PDB CCD ID: OMM
Number of entries in BioLiP: 2
Chemical formula: C28 H23 Cl F3 N3 O3
InChI: InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
InChIKey: DGVNGMXASUNRAO-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl
ACDLabs 12.01O=C(O)c1ccc(c(F)c1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5
CACTVS 3.370OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1
CACTVS 3.370OC(=O)c1ccc(NC(=O)[CH](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-fluorobenzoic acid
ChEMBL: CHEMBL1615152
ZINC: ZINC000064744165
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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