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- ChemComp-JJM: 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: JJM
NameName: 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C13H13N5 / Number of atoms: 31 / Formula weight: 239.276 / Formal charge: 0
Others

5qei

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QEI
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / 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 12.01c32c(Nc1cccc(C)c1)ncnc2n(nc3)C
CACTVS 3.385Cn1ncc2c(Nc3cccc(C)c3)ncnc12
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c3cnn(c3ncn2)C

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SMILES CANONICAL

CACTVS 3.385Cn1ncc2c(Nc3cccc(C)c3)ncnc12
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c3cnn(c3ncn2)C

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InChI

InChI 1.03InChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)

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InChIKey

InChI 1.03MLUHWTUFJZKUST-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.61-methyl-~{N}-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 4 items

PDB-5qei:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKTTA024495b

PDB-5qjl:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z56983806

PDB-5qq5:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with PKTTA024495b

PDB-5slo:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z56983806

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