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Summary Geometry Related PDB entries

U85

Summary

Name:	1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium
Formula:	C26 H26 N7
Formal charge:	1
Formula weight:	436.532 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-({4'-[(6-amino-3H-purin-3-yl)methyl]biphenyl-4-yl}methyl)-4-(dimethylamino)pyridinium
OpenEye OEToolkits	1.9.2	3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=C2C(N=C1)=C(N=CN2Cc5ccc(c3ccc(cc3)C[n+]4ccc(N(C)C)cc4)cc5)N
InChI	InChI	1.03	InChI=1S/C26H26N7/c1-31(2)23-11-13-32(14-12-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-33-18-30-25(27)24-26(33)29-17-28-24/h3-14,17-18H,15-16,27H2,1-2H3/q+1
InChIKey	InChI	1.03	YZNBHTPOBJOYMF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc(N)c5ncnc45)cc3)cc1
SMILES	CACTVS	3.385	CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc(N)c5ncnc45)cc3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)Cn4cnc(c-5ncnc45)N
SMILES	OpenEye OEToolkits	1.9.2	CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)Cn4cnc(c-5ncnc45)N

219140

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