BioLiP

PDB

BioLiP

PDB CCD ID:

9HU

Number of entries in BioLiP:

Chemical formula:

C22 H15 N O8 S

InChI:

InChI=1S/C22H15NO8S/c1-11(24)31-16-8-4-5-9-17(16)32(29,30)23-15-10-14-18(22(28)21(15)27)20(26)13-7-3-2-6-12(13)19(14)25/h2-10,23,27-28H,1H3

InChIKey:

NEUJCAPQABFKCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
OpenEye OEToolkits 2.0.6	CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O
ACDLabs 12.01	c1ccc2c(c1)C(c3c(C2=O)cc(c(c3O)O)NS(=O)(c4c(cccc4)OC(=O)C)=O)=O

Name:

2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate;
2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl)phenyl acetate

ChEMBL:

CHEMBL5282807

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).