BioLiP

PDB

BioLiP

PDB CCD ID:

VF6

Number of entries in BioLiP:

Chemical formula:

C17 H21 N5 O

InChI:

InChI=1S/C17H21N5O/c1-10(23)20-13-7-5-12(6-8-13)15-14(9-4-11-2-3-11)16(18)22-17(19)21-15/h5-8,11H,2-4,9H2,1H3,(H,20,23)(H4,18,19,21,22)

InChIKey:

SCRAMBGYZMQUJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2CCC3CC3
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccc(cc1)c2c(c(nc(n2)N)N)CCC3CC3

Name:

~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide

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).