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BioLiP

PDB CCD ID: 4A2
Number of entries in BioLiP: 2
Chemical formula: C23 H17 F4 N3 O3
InChI: InChI=1S/C23H17F4N3O3/c1-33-20-9-7-15(11-17(20)24)28-22-29-18-10-13(21(31)32)6-8-19(18)30(22)12-14-4-2-3-5-16(14)23(25,26)27/h2-11H,12H2,1H3,(H,28,29)(H,31,32)
InChIKey: KSDBWRGNYBMBEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccccc1CN4c2ccc(cc2N\C4=N/c3ccc(OC)c(F)c3)C(=O)O
OpenEye OEToolkits 1.9.2COc1ccc(cc1F)/N=C/2\Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O
CACTVS 3.385COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(O)=O
OpenEye OEToolkits 1.9.2COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O
Name:(2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
ChEMBL: CHEMBL558476
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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