BioLiP

PDB

BioLiP

PDB CCD ID:

A57

Number of entries in BioLiP:

Chemical formula:

C17 H26 N3

InChI:

InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1

InChIKey:

ZQQVIOCQWYORSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2
OpenEye OEToolkits 2.0.6	Cc1cc([n+](c(c1)C(C)C)CCc2cnc[nH]2)C(C)C
ACDLabs 12.01	CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C

Name:

1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium

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).