BioLiP

PDB

BioLiP

PDB CCD ID:

VZK

Number of entries in BioLiP:

Chemical formula:

C20 H21 N2

InChI:

InChI=1S/C20H21N2/c1-21(2)20-9-8-18-14-17(6-7-19(18)15-20)5-4-16-10-12-22(3)13-11-16/h4-15H,1-3H3/q+1

InChIKey:

LJEHGRUCASFWGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc2cc(C=Cc3cc[n+](C)cc3)ccc2c1
OpenEye OEToolkits 2.0.7	C[n+]1ccc(cc1)/C=C/c2ccc3cc(ccc3c2)N(C)C
OpenEye OEToolkits 2.0.7	C[n+]1ccc(cc1)C=Cc2ccc3cc(ccc3c2)N(C)C
CACTVS 3.385	CN(C)c1ccc2cc(\C=C\c3cc[n+](C)cc3)ccc2c1

Name:

~{N},~{N}-dimethyl-6-[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-2-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).