BioLiP

PDB

BioLiP

PDB CCD ID:

GQG

Number of entries in BioLiP:

Chemical formula:

C20 H21 N2

InChI:

InChI=1S/C20H21N2/c1-21(2)20-12-14-22(15-13-20)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/q+1

InChIKey:

IPMPOJHIUNHPOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccccc3
CACTVS 3.385	CN(C)c1cc[n+](Cc2ccc(cc2)c3ccccc3)cc1
ACDLabs 12.01	N(c1cc[n+](cc1)Cc3ccc(c2ccccc2)cc3)(C)C

Name:

N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine

ChEMBL:

CHEMBL4802958

ZINC:

ZINC000007750211

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).