BioLiP

PDB

BioLiP

PDB CCD ID:

5GR

Number of entries in BioLiP:

Chemical formula:

C28 H27 N7 O2 S2

InChI:

InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)

InChIKey:

YWLNYZXFIAFWSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccccc5)C
CACTVS 3.385	Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)cn2)n1
ACDLabs 12.01	C(C(=O)Nc1ncc(s1)Cc2cc(ccc2)OCc3nnn(c3)Cc4ccccc4)Sc5nc(C)cc(C)n5

Name:

N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide

ChEMBL:

CHEMBL4228286

ZINC:

ZINC000263621310

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).