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BioLiP

PDB CCD ID: F45
Number of entries in BioLiP: 5
Chemical formula: C18 H12 F N O4
InChI: InChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H
InChIKey: USZFAGSFWNNZLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3
ACDLabs 12.01Fc1ccc(cc1O)C(c2nc(ccc2)c3ccc(c(c3)O)O)=O
OpenEye OEToolkits 2.0.4c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O
Name:[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
ChEMBL: CHEMBL3827618
ZINC: ZINC000584905546
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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