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BioLiP

PDB CCD ID: YM9
Number of entries in BioLiP: 3
Chemical formula: C15 H10 Cl F N2 O2
InChI: InChI=1S/C15H10ClFN2O2/c1-7-2-11(16)9(5-12(7)17)8-3-10(15(20)21)14-13(4-8)18-6-19-14/h2-6H,1H3,(H,18,19)(H,20,21)
InChIKey: DYYWPYAEACAPSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(Cl)c(cc1F)c2cc3nc[nH]c3c(c2)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1F)c2cc(c3c(c2)nc[nH]3)C(=O)O)Cl
ACDLabs 12.01Fc1cc(c2cc3nc[NH]c3c(c2)C(=O)O)c(Cl)cc1C
Name:(5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
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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