BioLiP

PDB

BioLiP

PDB CCD ID:

B6S

Number of entries in BioLiP:

Chemical formula:

C7 H5 N O3 S2

InChI:

InChI=1S/C7H5NO3S2/c9-13(10,11)5-1-2-6-7(3-5)12-4-8-6/h1-4H,(H,9,10,11)

InChIKey:

UGDMYHVETQRVGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc2c(cc1S(=O)(=O)O)scn2
ACDLabs 12.01	O=S(=O)(O)c1ccc2ncsc2c1
CACTVS 3.370	O[S](=O)(=O)c1ccc2ncsc2c1

Name:

1,3-benzothiazole-6-sulfonic acid

ZINC:

ZINC000034288032

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).