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BioLiP

PDB CCD ID: 014
Number of entries in BioLiP: 1
Chemical formula: C11 H6 Cl F N4 O2
InChI: InChI=1S/C11H6ClFN4O2/c12-6-1-8-9(2-7(6)13)16-11(15-8)17-4-5(3-14-17)10(18)19/h1-4H,(H,15,16)(H,18,19)
InChIKey: VOINEICHGDKMIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3
OpenEye OEToolkits 1.7.0c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
CACTVS 3.370OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2
Name:1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
ChEMBL: CHEMBL1229508
ZINC: ZINC000058617276
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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