BioLiP

PDB

BioLiP

PDB CCD ID:

A1JK1

Number of entries in BioLiP:

Chemical formula:

C21 H21 N7 O2 S2

InChI:

InChI=1S/C21H21N7O2S2/c1-13-6-14(2)25-21(24-13)31-12-19(29)26-20-22-10-18(32-20)8-15-4-3-5-17(7-15)30-11-16-9-23-28-27-16/h3-7,9-10H,8,11-12H2,1-2H3,(H,22,26,29)(H,23,27,28)

InChIKey:

FCCKWTVUSRPZAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4c[nH]nn4)C
CACTVS 3.385	Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4c[nH]nn4)c3)cn2)n1

Name:

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-(1~{H}-1,2,3-triazol-4-ylmethoxy)phenyl]methyl]-1,3-thiazol-2-yl]ethanamide

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).