BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXO

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl2 N3 O S

InChI:

InChI=1S/C16H13Cl2N3OS/c17-11-3-1-9(7-12(11)18)5-6-20-15(22)10-2-4-13-14(8-10)23-16(19)21-13/h1-4,7-8H,5-6H2,(H2,19,21)(H,20,22)

InChIKey:

LRVHLUOWNBPOQG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CCNC(=O)c2ccc3c(c2)sc(n3)N)Cl)Cl

Name:

2-azanyl-~{N}-[2-(3,4-dichlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide

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).