BioLiP

PDB

BioLiP

PDB CCD ID:

6JM

Number of entries in BioLiP:

Chemical formula:

C15 H10 O6

InChI:

InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H

InChIKey:

BXPBSBBFPNTFFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc2OC(=C(O)C(=O)c2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 2.0.4	c1cc(c(cc1C2=C(C(=O)c3cc(ccc3O2)O)O)O)O
ACDLabs 12.01	c1c(O)c(O)ccc1C=3Oc2ccc(O)cc2C(C=3O)=O

Name:

2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one

ChEMBL:

CHEMBL1224325

ZINC:

ZINC000000008662

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).