BioLiP

PDB

BioLiP

PDB CCD ID:

PQ7

Number of entries in BioLiP:

Chemical formula:

C34 H42 N4

InChI:

InChI=1S/C34H42N4/c1-35(2)33-17-23-36(24-18-33)27-31-13-9-29(10-14-31)7-3-4-8-30-11-15-32(16-12-30)28-37-25-19-34(20-26-37)38-21-5-6-22-38/h9-20,23-26H,3-8,21-22,27-28H2,1-2H3/q+2

InChIKey:

OXXBKOUHROTSGV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N5CCCC5)cc3)cc2)cc1
ACDLabs 12.01	C([n+]1ccc(cc1)N(C)C)c5ccc(CCCCc4ccc(C[n+]2ccc(cc2)N3CCCC3)cc4)cc5
OpenEye OEToolkits 1.7.6	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[n+]4ccc(cc4)N5CCCC5

Name:

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

ChEMBL:

CHEMBL3140162

ZINC:

ZINC000103262564

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).