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

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Basic information

EntryDatabase: PDB chemical components / ID: VGG
NameName: 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C17H21N5 / Number of atoms: 43 / Formula weight: 295.382 / Formal charge: 0
Others

2wei

Type: non-polymer / PDB classification: HETAIN / Three letter code: VGG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WEI
History
Create componentMar 31, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.352Cc1cccc(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
OpenEye OEToolkits 1.6.1Cc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03FYCOTGCSHZKHPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.6.11-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-amine

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PDB entries

Showing all 2 items

PDB-2wei:
Crystal structure of the kinase domain of Cryptosporidium parvum calcium dependent protein kinase in complex with 3-MB-PP1

PDB-4lgg:
Structure of 3MB-PP1 bound to analog-sensitive Src kinase

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