BioLiP

PDB

BioLiP

PDB CCD ID:

VFF

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O2

InChI:

InChI=1S/C17H16N4O2/c1-23-16(22)12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(18)21-17(19)20-14/h5-8,10H,2-3H2,1H3,(H4,18,19,20,21)

InChIKey:

VQXXOXYFIZOZAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc(cc1)c2c(c(nc(n2)N)N)C#CC3CC3
CACTVS 3.385	COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3

Name:

methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate

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).