BioLiP

PDB

BioLiP

PDB CCD ID:

A1JK0

Number of entries in BioLiP:

Chemical formula:

C34 H38 N8 O4 S2

InChI:

InChI=1S/C34H38N8O4S2/c1-24-16-25(2)37-34(36-24)47-23-32(43)38-33-35-19-31(48-33)18-27-4-3-5-30(17-27)46-22-28-21-42(40-39-28)20-26-6-8-29(9-7-26)45-15-12-41-10-13-44-14-11-41/h3-9,16-17,19,21H,10-15,18,20,22-23H2,1-2H3,(H,35,38,43)

InChIKey:

CTNBHQJETORMIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccc(cc5)OCCN6CCOCC6)C
CACTVS 3.385	Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)cn2)n1

Name:

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

ChEMBL:

CHEMBL5558057

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).