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BioLiP

PDB CCD ID: 4KN
Number of entries in BioLiP: 3
Chemical formula: C14 H11 F O5
InChI: InChI=1S/C14H11FO5/c15-8-1-3-9(4-2-8)20-7-12(17)10-5-6-11(16)14(19)13(10)18/h1-6,16,18-19H,7H2
InChIKey: USPMIJCAMCULDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1OCC(=O)c2ccc(c(c2O)O)O)F
CACTVS 3.385Oc1ccc(c(O)c1O)C(=O)COc2ccc(F)cc2
ACDLabs 12.01c1c(ccc(c1)F)OCC(c2ccc(O)c(O)c2O)=O
Name:2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone
ChEMBL: CHEMBL3600947
ZINC: ZINC000002390754
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)(download the PDF file).
  • 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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