BioLiP

PDB

BioLiP

PDB CCD ID:

OP6

Number of entries in BioLiP:

Chemical formula:

C26 H33 N2 O3

InChI:

InChI=1S/C26H33N2O3/c1-27(2)26-9-8-24-20-23(6-7-25(24)21-26)5-4-22-10-12-28(13-11-22)14-15-30-18-19-31-17-16-29-3/h4-13,20-21H,14-19H2,1-3H3/q+1

InChIKey:

WKTJDXGTTJINPQ-UHFFFAOYSA-N

SMILES:

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

Name:

6-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-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).