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- ChemComp-TR4: 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: TR4
NameName: 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile

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Chemical information

Composition
Formula: C11H10N4S / Number of atoms: 26 / Formula weight: 230.289 / Formal charge: 0
Others

3nbx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TR4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NBX
History
Create componentJun 8, 2010
Modify aromatic flagJun 4, 2011
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 12.01N#Cc1c(N)n(nc1SC)c2ccccc2
CACTVS 3.370CSc1nn(c(N)c1C#N)c2ccccc2
OpenEye OEToolkits 1.7.0CSc1c(c(n(n1)c2ccccc2)N)C#N

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SMILES CANONICAL

CACTVS 3.370CSc1nn(c(N)c1C#N)c2ccccc2
OpenEye OEToolkits 1.7.0CSc1c(c(n(n1)c2ccccc2)N)C#N

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InChI

InChI 1.03InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3

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InChIKey

InChI 1.03IIOQJYJHSDCILE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile
OpenEye OEToolkits 1.7.05-azanyl-3-methylsulfanyl-1-phenyl-pyrazole-4-carbonitrile

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PDB entries

Showing all 1 items

PDB-3nbw:
X-ray structure of ketohexokinase in complex with a pyrazole compound

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