BioLiP

PDB

BioLiP

PDB CCD ID:

E31

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N3 O

InChI:

InChI=1S/C21H20ClN3O/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(23)26)25-21(24-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H2,23,26)

InChIKey:

FUJWOWGJBPZCTE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
ACDLabs 12.01	CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3cc(Cl)ccc3
OpenEye OEToolkits 2.0.6	CCc1cc(nc(n1)c2cccc(c2)Cl)Cc3ccc(cc3)CC(=O)N

Name:

2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide

ChEMBL:

CHEMBL4573171

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).