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Summary Geometry Related PDB entries

E5B

Summary

Name:	(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C21 H28 N6 O2
Formal charge:	0
Formula weight:	396.486 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	2.0.7	2-[(4-~{tert}-butylphenyl)methylamino]-5-(morpholin-4-ylmethyl)-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1ccc(cc1)CNc1nc2NC(CN3CCOCC3)=CC(=O)n2n1
InChI	InChI	1.03	InChI=1S/C21H28N6O2/c1-21(2,3)16-6-4-15(5-7-16)13-22-19-24-20-23-17(12-18(28)27(20)25-19)14-26-8-10-29-11-9-26/h4-7,12H,8-11,13-14H2,1-3H3,(H2,22,23,24,25)
InChIKey	InChI	1.03	RPOXTKKWAOVEIJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(CNc2nn3C(=O)C=C(CN4CCOCC4)Nc3n2)cc1
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(CNc2nn3C(=O)C=C(CN4CCOCC4)Nc3n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)C=C(N3)CN4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)C=C(N3)CN4CCOCC4

223532

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