BioLiP

PDB

BioLiP

PDB CCD ID:

S8I

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2

InChI:

InChI=1S/C14H18N2/c1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14/h5-12H,3-4H2,1-2H3/q+2

InChIKey:

QTQLUUDYDWDXNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[n+]1ccc(cc1)c2cc[n+](CC)cc2
OpenEye OEToolkits 2.0.7	CC[n+]1ccc(cc1)c2cc[n+](cc2)CC

Name:

1-ethyl-4-(1-ethylpyridin-1-ium-4-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).