Chemical Components in the PDB

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VGG : Summary

Code

VGG

One-letter code

X

Molecule name

1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
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

Formula

C17 H21 N5

Formal charge

0

Molecular weight

295.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2c(nc1)n(nc2Cc3cccc(c3)C)C(C)(C)C)N
SMILES CACTVS 3.352 Cc1cccc(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
SMILES OpenEye OEToolkits 1.6.1 Cc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N
Canonical SMILES CACTVS 3.352 Cc1cccc(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N

IUPAC InChI

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)

IUPAC InChI key

FYCOTGCSHZKHPR-UHFFFAOYSA-N
VGG

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned