BioLiP

PDB

BioLiP

PDB CCD ID:

QUE

Number of entries in BioLiP:

Chemical formula:

C15 H10 O7

InChI:

InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

InChIKey:

REFJWTPEDVJJIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04	O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O

Name:

3,5,7,3',4'-PENTAHYDROXYFLAVONE;
QUERCETIN

ChEMBL:

CHEMBL50

DrugBank:

DB04216

ZINC:

ZINC000003869685

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).