BioLiP

PDB

BioLiP

PDB CCD ID:

QLW

Number of entries in BioLiP:

Chemical formula:

C22 H25 N2

InChI:

InChI=1S/C22H25N2/c1-23(2)22-14-16-24(17-15-22)18-21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-17H,8-9,18H2,1-2H3/q+1

InChIKey:

NVUQPNNHWAKUOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3)(C)C
CACTVS 3.385	CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1
OpenEye OEToolkits 1.9.2	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3

Name:

N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine

ZINC:

ZINC000098209336

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).