BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXQ

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N3 O S

InChI:

InChI=1S/C16H14ClN3OS/c17-12-4-1-10(2-5-12)7-8-19-15(21)11-3-6-13-14(9-11)22-16(18)20-13/h1-6,9H,7-8H2,(H2,18,20)(H,19,21)

InChIKey:

JTXCPDGCZHOONR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCNC(=O)c2ccc3c(c2)sc(n3)N)Cl

Name:

2-azanyl-~{N}-[2-(4-chlorophenyl)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).