BioLiP

PDB

BioLiP

PDB CCD ID:

VF2

Number of entries in BioLiP:

Chemical formula:

C22 H30 Cl N2

InChI:

InChI=1S/C22H30ClN2/c1-24(2)22-12-10-20(11-13-22)8-9-21-14-18-25(19-15-21)17-7-5-3-4-6-16-23/h8-15,18-19H,3-7,16-17H2,1-2H3/q+1

InChIKey:

WTHMXSWCQZGWBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)/C=C/c2cc[n+](cc2)CCCCCCCCl
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)C=Cc2cc[n+](cc2)CCCCCCCCl
CACTVS 3.385	CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)cc2)cc1
CACTVS 3.385	CN(C)c1ccc(\C=C\c2cc[n+](CCCCCCCCl)cc2)cc1

Name:

4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline

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).