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- ChemComp-4GD: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4GD
NameName: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C17H14N6O / Number of atoms: 38 / Formula weight: 318.333 / Formal charge: 0
Others

4yo6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4GD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YO6
History
Create componentMar 17, 2015
Initial releaseMay 20, 2015
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 12.01N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nccc4
CACTVS 3.385Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4
OpenEye OEToolkits 1.9.2Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4
OpenEye OEToolkits 1.9.2Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4

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InChI

InChI 1.03InChI=1S/C17H14N6O/c1-12-10-15(23(21-12)13-6-3-2-4-7-13)20-17(24)14-11-19-22-9-5-8-18-16(14)22/h2-11H,1H3,(H,20,24)

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InChIKey

InChI 1.03MCBSZIDQUDBWTG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.9.2N-(5-methyl-2-phenyl-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4yo6:
Irak4-inhibitor co-structure

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