BioLiP

PDB

BioLiP

PDB CCD ID:

IQE

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O5 S2

InChI:

InChI=1S/C15H14N2O5S2/c16-23(19,20)12-6-7-13-14(10-12)24(21,22)17(15(13)18)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,19,20)

InChIKey:

BRQQBTOXYBYHAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCN2C(=O)c3ccc(cc3S2(=O)=O)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc2C(=O)N(CCc3ccccc3)[S](=O)(=O)c2c1

Name:

1,1,3-tris(oxidanylidene)-2-(2-phenylethyl)-1,2-benzothiazole-6-sulfonamide

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).