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Summary Geometry Related PDB entries

E4C

Summary

Name:	(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
Formula:	C22 H30 N6 O
Formal charge:	0
Formula weight:	394.513 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
OpenEye OEToolkits	2.0.7	2-[(4-~{tert}-butylphenyl)methylamino]-5-(piperidin-1-ylmethyl)-6~{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)CNc1nc2N=C(CC(=O)n2n1)CN1CCCCC1
InChI	InChI	1.03	InChI=1S/C22H30N6O/c1-22(2,3)17-9-7-16(8-10-17)14-23-20-25-21-24-18(13-19(29)28(21)26-20)15-27-11-5-4-6-12-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,26)
InChIKey	InChI	1.03	OMZHFYCGCCKSTE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)CC(=N3)CN4CCCCC4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)CC(=N3)CN4CCCCC4

222415

数据于2024-07-10公开中

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