BioLiP

PDB

BioLiP

PDB CCD ID:

G8S

Number of entries in BioLiP:

Chemical formula:

C37 H41 Cl N4

InChI:

InChI=1S/C37H41ClN4/c1-39(2)35-20-24-41(25-21-35)28-32-12-8-30(9-13-32)6-4-5-7-31-10-14-33(15-11-31)29-42-26-22-37(23-27-42)40(3)36-18-16-34(38)17-19-36/h8-27H,4-7,28-29H2,1-3H3/q+2

InChIKey:

YOFBQJDVODUYIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N(C)c5ccc(Cl)cc5)cc3)cc2)cc1
OpenEye OEToolkits 1.7.6	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[n+]4ccc(cc4)N(C)c5ccc(cc5)Cl
ACDLabs 12.01	Clc1ccc(cc1)N(c2cc[n+](cc2)Cc3ccc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5)C

Name:

4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium

ChEMBL:

CHEMBL3140256

ZINC:

ZINC000098208928

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).