BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5C

Number of entries in BioLiP:

Chemical formula:

C14 H19 N4

InChI:

InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1

InChIKey:

IPZFPROOBOUEIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCc1ncc(c(n1)N)C[n+]2ccccc2C
CACTVS 3.385	CCCc1ncc(C[n+]2ccccc2C)c(N)n1

Name:

Amprolium;
5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propyl-pyrimidin-4-amine

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).