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Summary Geometry Related PDB entries

G8S

Summary

Name:	4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
Formula:	C37 H41 Cl N4
Formal charge:	2
Formula weight:	577.201 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
OpenEye OEToolkits	1.7.6	1-[[4-[4-[4-[[4-[(4-chlorophenyl)-methyl-amino]pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethyl-pyridin-1-ium-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)N(c2cc[n+](cc2)Cc3ccc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5)C
InChI	InChI	1.03	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	InChI	1.03	YOFBQJDVODUYIM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N(C)c5ccc(Cl)cc5)cc3)cc2)cc1
SMILES	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N(C)c5ccc(Cl)cc5)cc3)cc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[n+]4ccc(cc4)N(C)c5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	1.7.6	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[n+]4ccc(cc4)N(C)c5ccc(cc5)Cl

246704

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