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BioLiP Library

PDB CCD ID: 4UK
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl F2 N4 O2
InChI: InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKey: WMRBMFOTNQIZHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(cc3)Cl)C(F)F
CACTVS 3.385CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3
ACDLabs 12.01O=C(NCc1ccc(C(F)F)c(c1)C(=O)Nc3ncc(c2ccc(cc2)Cl)n3)C(C)C
Name:N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
ChEMBL: CHEMBL3758953
ZINC: ZINC000584905170
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)(download the PDF file).
  • 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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