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Summary Geometry Related PDB entries

16W

Summary

Name:	3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H18 Cl N5 O2
Formal charge:	0
Formula weight:	359.81 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	3-[(3-chloranylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4cccc(OCc1nn(c2ncnc(N)c12)C3CCOCC3)c4
InChI	InChI	1.03	InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
InChIKey	InChI	1.03	AUMDBEHGJRZSOO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
SMILES	CACTVS	3.370	Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N

222415

건을2024-07-10부터공개중

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