BioLiP

PDB

BioLiP

PDB CCD ID:

AW6

Number of entries in BioLiP:

Chemical formula:

C20 H12 Cl N O6 S

InChI:

InChI=1S/C20H12ClNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H

InChIKey:

MWTMFTAKBRZAHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl
ACDLabs 12.01	N(S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O

Name:

4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide

ChEMBL:

CHEMBL5287487

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).