BioLiP

PDB

BioLiP

PDB CCD ID:

I8U

Number of entries in BioLiP:

Chemical formula:

C14 H8 O6 S

InChI:

InChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20)

InChIKey:

PHPXXDWAMNINMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O
ACDLabs 12.01	O=S(=O)(O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)O)O

Name:

3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

ChEMBL:

CHEMBL5221239

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).