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Summary Geometry Related PDB entries

46A

Summary

Name:	N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
Formula:	C24 H27 N7
Formal charge:	0
Formula weight:	413.518 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
OpenEye OEToolkits	1.7.0	N-butyl-4,6-dimethyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nnn1)c2c(cccc2)c3ccc(cc3)CN(c4nc(cc(n4)C)C)CCCC
SMILES_CANONICAL	CACTVS	3.370	CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4
SMILES	CACTVS	3.370	CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(cc(n4)C)C
SMILES	OpenEye OEToolkits	1.7.0	CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(cc(n4)C)C
InChI	InChI	1.03	InChI=1S/C24H27N7/c1-4-5-14-31(24-25-17(2)15-18(3)26-24)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)23-27-29-30-28-23/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,28,29,30)
InChIKey	InChI	1.03	ZSQBWJVNWXAGKO-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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