BioLiP

PDB

BioLiP

PDB CCD ID:

IZS

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3 O2

InChI:

InChI=1S/C13H21N3O2/c1-5-10-8-11(6-2)15-13(14-10)16(4)9-12(17)18-7-3/h8H,5-7,9H2,1-4H3

InChIKey:

MVDCBXIEQXAEDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cc(nc(n1)N(C)CC(=O)OCC)CC
CACTVS 3.385	CCOC(=O)CN(C)c1nc(CC)cc(CC)n1

Name:

ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate

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).