BioLiP

PDB

BioLiP

PDB CCD ID:

WK3

Number of entries in BioLiP:

Chemical formula:

C21 H29 N2 O

InChI:

InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1

InChIKey:

ZFQMTVNLDNXRNQ-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C
ACDLabs 12.01	O=C(Nc1c(C)cccc1C)C[N+](Cc1ccccc1)(CC)CC
CACTVS 3.385	CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2

Name:

N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium

ChEMBL:

CHEMBL1738972

DrugBank:

DB18588

ZINC:

ZINC000001601437

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).