BioLiP

PDB

BioLiP

PDB CCD ID:

OIF

Number of entries in BioLiP:

Chemical formula:

C9 H8 N2 O4 S2

InChI:

InChI=1S/C9H8N2O4S2/c12-8(5-17(13,14)15)11-9-10-6-3-1-2-4-7(6)16-9/h1-4H,5H2,(H,10,11,12)(H,13,14,15)

InChIKey:

SYEABNIGTPGICH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(O)CC(=O)Nc1nc2ccccc2s1
CACTVS 3.385	O[S](=O)(=O)CC(=O)Nc1sc2ccccc2n1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(s2)NC(=O)CS(=O)(=O)O

Name:

2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid

ChEMBL:

CHEMBL5219807

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).