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Summary Geometry Related PDB entries

KA0

Summary

Name:	6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C18 H21 N5 O3
Formal charge:	0
Formula weight:	355.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H21N5O3/c1-18(2,3)23-15-12(8-19-23)16(24)21-17(20-15)22(4)9-11-5-6-13-14(7-11)26-10-25-13/h5-8H,9-10H2,1-4H3,(H,20,21,24)
InChIKey	InChI	1.06	HNJXZNHWBQNLOM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccc2OCOc2c1)C3=Nc4n(ncc4C(=O)N3)C(C)(C)C
SMILES	CACTVS	3.385	CN(Cc1ccc2OCOc2c1)C3=Nc4n(ncc4C(=O)N3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)n1c2c(cn1)C(=O)NC(=N2)N(C)Cc3ccc4c(c3)OCO4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)n1c2c(cn1)C(=O)NC(=N2)N(C)Cc3ccc4c(c3)OCO4

222415

數據於2024-07-10公開中

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