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Summary Geometry Related PDB entries

VGG

Summary

Name:	1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H21 N5
Formal charge:	0
Formula weight:	295.382 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.6.1	1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2c(nc1)n(nc2Cc3cccc(c3)C)C(C)(C)C)N
SMILES_CANONICAL	CACTVS	3.352	Cc1cccc(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
SMILES	CACTVS	3.352	Cc1cccc(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N
SMILES	OpenEye OEToolkits	1.6.1	Cc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N
InChI	InChI	1.03	InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
InChIKey	InChI	1.03	FYCOTGCSHZKHPR-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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