BioLiP

PDB

BioLiP

PDB CCD ID:

4KN

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1OCC(=O)c2ccc(c(c2O)O)O)F
CACTVS 3.385	Oc1ccc(c(O)c1O)C(=O)COc2ccc(F)cc2
ACDLabs 12.01	c1c(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, Lydia 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).