BioLiP

PDB

BioLiP

PDB CCD ID:

I8Q

Number of entries in BioLiP:

Chemical formula:

C14 H9 N O6 S

InChI:

InChI=1S/C14H9NO6S/c15-11-10-8(5-9(14(11)18)22(19,20)21)12(16)6-3-1-2-4-7(6)13(10)17/h1-5,18H,15H2,(H,19,20,21)

InChIKey:

CDACXRLIDPHNCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(N)c1O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)N)O)S(=O)(=O)O
CACTVS 3.385	Nc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O)(=O)=O

Name:

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

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).