BioLiP

PDB

BioLiP

PDB CCD ID:

I9N

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O6 S

InChI:

InChI=1S/C18H16N2O6S/c21-15-10-3-1-2-4-11(10)16(22)14-12(15)9-13(17(23)18(14)24)27(25,26)20-7-5-19-6-8-20/h1-4,9,19,23-24H,5-8H2

InChIKey:

LUICJQQAUHLELI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](=O)(=O)N4CCNCC4
ACDLabs 12.01	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCNCC1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCNCC4

Name:

1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione

ChEMBL:

CHEMBL5204170

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).