BioLiP

PDB

BioLiP

PDB CCD ID:

PKL

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl N3 O S

InChI:

InChI=1S/C21H18ClN3OS/c1-14-5-7-16(8-6-14)19-13-27-21-24-12-18(25(19)21)20(26)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-13H,9-10H2,1H3,(H,23,26)

InChIKey:

XLEXBEMTJAGGPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1)CCNC(=O)c3cnc4scc(c2ccc(cc2)C)n34
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)c2csc3n2c(cn3)C(=O)NCCc4cccc(c4)Cl
CACTVS 3.385	Cc1ccc(cc1)c2csc3ncc(n23)C(=O)NCCc4cccc(Cl)c4

Name:

N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

ChEMBL:

CHEMBL3342393

ZINC:

ZINC000098174436

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).