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Summary Geometry Related PDB entries

9XP

Summary

Name:	1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
Formula:	C15 H17 Cl N6
Formal charge:	0
Formula weight:	316.789 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
OpenEye OEToolkits	2.0.6	1-~{tert}-butyl-~{N}3-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(n2nc(c1c2ncnc1N)Nc3cccc(Cl)c3)(C)(C)C
InChI	InChI	1.03	InChI=1S/C15H17ClN6/c1-15(2,3)22-14-11(12(17)18-8-19-14)13(21-22)20-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H,20,21)(H2,17,18,19)
InChIKey	InChI	1.03	GOBSWYSUEYZTQX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncnc13
SMILES	CACTVS	3.385	CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)Cl

218500

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