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- ChemComp-NZU: 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: NZU
NameName: 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C17H19N7O2S / Number of atoms: 46 / Formula weight: 385.443 / Formal charge: 0
Others

3nzu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NZU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NZU
History
Create componentJul 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S(=O)(C)CCCNc1nc(nc2c1cnn2C)c3cccc4nncc34
CACTVS 3.370Cn1ncc2c(NCCC[S](C)(=O)=O)nc(nc12)c3cccc4n[nH]cc34
OpenEye OEToolkits 1.7.0Cn1c2c(cn1)c(nc(n2)c3cccc4c3c[nH]n4)NCCCS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.370Cn1ncc2c(NCCC[S](C)(=O)=O)nc(nc12)c3cccc4n[nH]cc34
OpenEye OEToolkits 1.7.0Cn1c2c(cn1)c(nc(n2)c3cccc4c3c[nH]n4)NCCCS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C17H19N7O2S/c1-24-17-13(10-20-24)15(18-7-4-8-27(2,25)26)21-16(22-17)11-5-3-6-14-12(11)9-19-23-14/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,23)(H,18,21,22)

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InChIKey

InChI 1.03YZTXAMRYFBNCHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.06-(2H-indazol-4-yl)-1-methyl-N-(3-methylsulfonylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3nzu:
Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase

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