BioLiP

PDB

BioLiP

PDB CCD ID:

KT6

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl2 N O2 S

InChI:

InChI=1S/C9H9Cl2NO2S/c10-6-3-5(8(15)4-7(6)11)9(14)12-1-2-13/h3-4,13,15H,1-2H2,(H,12,14)

InChIKey:

QAWZKMJXXMSMKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c(cc(c1Cl)Cl)S)C(=O)NCCO
CACTVS 3.385	OCCNC(=O)c1cc(Cl)c(Cl)cc1S

Name:

4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide;
5,6-Dichloro-2-(2-hydroxyethyl)-1,2-benzisothiazol-3-one (reacted form of)

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).