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Summary Geometry Related PDB entries

HZ6

Summary

Name:	1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one
Formula:	C15 H22 N6 O2
Formal charge:	0
Formula weight:	318.374 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.7	1-[3-(4-azanyl-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)oxyazetidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N1CC(C1)Oc1nn(c2ncnc(N)c21)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C15H22N6O2/c1-5-10(22)20-6-9(7-20)23-14-11-12(16)17-8-18-13(11)21(19-14)15(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,17,18)
InChIKey	InChI	1.06	RPAWNGSOLGHNNR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC(C1)Oc2nn(c3ncnc(N)c23)C(C)(C)C
SMILES	CACTVS	3.385	CCC(=O)N1CC(C1)Oc2nn(c3ncnc(N)c23)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(C1)Oc2c3c(ncnc3n(n2)C(C)(C)C)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(C1)Oc2c3c(ncnc3n(n2)C(C)(C)C)N

223532

PDB entries from 2024-08-07

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