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Summary Geometry Related PDB entries

QMQ

Summary

Name:	1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium
Formula:	C30 H34 N7
Formal charge:	1
Formula weight:	492.638 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(4-{4-[(6-amino-9H-purin-9-yl)methyl]phenyl}butyl)benzyl]-4-(dimethylamino)pyridinium
OpenEye OEToolkits	1.9.2	9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2ncn(c2nc1)Cc3ccc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5)N
InChI	InChI	1.03	InChI=1S/C30H34N7/c1-35(2)27-15-17-36(18-16-27)19-25-11-7-23(8-12-25)5-3-4-6-24-9-13-26(14-10-24)20-37-22-34-28-29(31)32-21-33-30(28)37/h7-18,21-22H,3-6,19-20H2,1-2H3,(H2,31,32,33)/q+1
InChIKey	InChI	1.03	NKYSQEHAAOKBTL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc45)cc3)cc2)cc1
SMILES	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc45)cc3)cc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)Cn4cnc5c4ncnc5N
SMILES	OpenEye OEToolkits	1.9.2	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)Cn4cnc5c4ncnc5N

246704

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