BioLiP

PDB

BioLiP

PDB CCD ID:

A1EI0

Number of entries in BioLiP:

Chemical formula:

C27 H45 N2

InChI:

InChI=1S/C27H45N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-23-24-29(26(28)2)25-27-20-17-16-18-21-27/h16-18,20-21,23-24H,3-15,19,22,25H2,1-2H3/q+1

InChIKey:

ZZXUNAFAKNKXFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCCCCn1cc[n+](c1C)Cc2ccccc2
CACTVS 3.385	CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C

Name:

1-hexadecyl-2-methyl-3-(phenylmethyl)imidazol-3-ium

ChEMBL:

CHEMBL1472492

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).