BioLiP

PDB

BioLiP

PDB CCD ID:

VDT

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O

InChI:

InChI=1S/C16H16N4O/c1-21-13-5-3-2-4-11(13)14-12(9-8-10-6-7-10)15(17)20-16(18)19-14/h2-5,10H,6-7H2,1H3,(H4,17,18,19,20)

InChIKey:

ZJTKSYLILOEUOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3
OpenEye OEToolkits 2.0.7	COc1ccccc1c2c(c(nc(n2)N)N)C#CC3CC3

Name:

5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine

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).