BioLiP

PDB

BioLiP

PDB CCD ID:

TXQ

Number of entries in BioLiP:

Chemical formula:

C14 H8 O6

InChI:

InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H

InChIKey:

VBHKTXLEJZIDJF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2c1ccc(O)c(O)c1C(=O)c3c2c(O)ccc3O
OpenEye OEToolkits 1.5.0	c1cc(c(c2c1C(=O)c3c(ccc(c3C2=O)O)O)O)O
CACTVS 3.341	Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O

Name:

1,2,5,8-tetrahydroxyanthracene-9,10-dione;
1,2,5,8-tetrahydroxy-anthraquinone

ChEMBL:

CHEMBL29898

DrugBank:

DB08660

ZINC:

ZINC000003874832

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).