BioLiP

PDB

BioLiP

PDB CCD ID:

I9Q

Number of entries in BioLiP:

Chemical formula:

C17 H13 N O8 S

InChI:

InChI=1S/C17H13NO8S/c19-12(20)5-6-18-27(25,26)11-7-10-13(17(24)16(11)23)15(22)9-4-2-1-3-8(9)14(10)21/h1-4,7,18,23-24H,5-6H2,(H,19,20)

InChIKey:

TVGDFUTTWNAYMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCC(=O)O
ACDLabs 12.01	O=C(O)CCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
CACTVS 3.385	OC(=O)CCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O

Name:

N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine

ChEMBL:

CHEMBL5172682

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).