BioLiP

PDB

BioLiP

PDB CCD ID:

K5U

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl N4 O S

InChI:

InChI=1S/C16H13ClN4OS/c17-12-6-1-2-7-13(12)20-16-21-14(10-23-16)15(22)19-9-11-5-3-4-8-18-11/h1-8,10H,9H2,(H,19,22)(H,20,21)

InChIKey:

VDDLYKLMQUPGRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)Nc2nc(cs2)C(=O)NCc3ccccn3)Cl
CACTVS 3.385	Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3

Name:

2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

ZINC:

ZINC000000819398

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).