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BioLiP

PDB CCD ID: 5Q6
Number of entries in BioLiP: 1
Chemical formula: C18 H12 F N O4
InChI: InChI=1S/C18H12FNO4/c19-16-10(4-1-8-14(16)21)12-6-3-7-13(20-12)17(23)11-5-2-9-15(22)18(11)24/h1-9,21-22,24H
InChIKey: OESDFRIOBRBPRO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F
OpenEye OEToolkits 2.0.4c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)O
Name:[2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
ChEMBL: CHEMBL3904245
ZINC: ZINC000584905288
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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