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- ChemComp-P19: N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: P19
NameName: N,N'-diphenylpyrazolo[1,5-A][1,3,5]triazine-2,4-diamine

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Chemical information

Composition
Formula: C17H14N6 / Number of atoms: 37 / Formula weight: 302.333 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P19 / Ideal coordinates details: Corina V3.40
History
Create componentMay 11, 2007
Modify descriptorJun 4, 2011
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 10.04n2c1ccnn1c(nc2Nc3ccccc3)Nc4ccccc4
CACTVS 3.341N(c1ccccc1)c2nc(Nc3ccccc3)n4nccc4n2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc3ccnn3c(n2)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.341N(c1ccccc1)c2nc(Nc3ccccc3)n4nccc4n2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc3ccnn3c(n2)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)

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InChIKey

InChI 1.03LLYYAUZAGCZEKV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
OpenEye OEToolkits 1.5.0N,N'-diphenylpyrazolo[5,1-f][1,3,5]triazine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-2pvh:
Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2

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