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Summary Geometry Related PDB entries

0JN

Summary

Name:	1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C20 H21 N5
Formal charge:	0
Formula weight:	331.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)(C)C)N
InChI	InChI	1.03	InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
InChIKey	InChI	1.03	GDQXJQSQYMMKRA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
SMILES	CACTVS	3.370	CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N

218500

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