BioLiP

PDB

BioLiP

PDB CCD ID:

OAL

Number of entries in BioLiP:

Chemical formula:

C16 H10 O6

InChI:

InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)

InChIKey:

IKFRFGXQHSBCQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2c1cccc(O)c1C(=O)c3c2ccc(c3O)CC(=O)O
OpenEye OEToolkits 1.5.0	c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2=O
CACTVS 3.341	OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O

Name:

(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID;
OXIDIZED ACETYL DITHRANOL

DrugBank:

DB03037

ZINC:

ZINC000006251605

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).