BioLiP

PDB

BioLiP

PDB CCD ID:

S62

Number of entries in BioLiP:

Chemical formula:

C7 H5 N O6 S3

InChI:

InChI=1S/C7H5NO6S3/c9-16(10,11)4-1-2-6-5(3-4)8-7(15-6)17(12,13)14/h1-3H,(H,9,10,11)(H,12,13,14)

InChIKey:

LPQVEXUZOUXFTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O
OpenEye OEToolkits 1.7.0	c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O
CACTVS 3.370	O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O

Name:

1,3-benzothiazole-2,5-disulfonic acid

ZINC:

ZINC000001714720

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).