BioLiP

PDB

BioLiP

PDB CCD ID:

A2I

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O2 S

InChI:

InChI=1S/C21H21N3O2S/c1-15-11-16(2)23-21(22-15)27-14-20(25)24-18-8-6-7-17(12-18)13-26-19-9-4-3-5-10-19/h3-12H,13-14H2,1-2H3,(H,24,25)

InChIKey:

UTHZHWWWTOWRMG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3)C
CACTVS 3.385	Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1

Name:

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide

ChEMBL:

CHEMBL4079934

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).