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Summary Geometry Related PDB entries

9YJ

Summary

Name:	1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C15 H16 Cl N5 S
Formal charge:	0
Formula weight:	333.839 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3
InChI	InChI	1.03	InChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKey	InChI	1.03	PNPUVQZAAVTLKS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13
SMILES	CACTVS	3.385	CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3)Cl

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