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- ChemComp-6X9: 6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6X9
NameName: 6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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Chemical information

Composition
Formula: C11H12N4O / Number of atoms: 28 / Formula weight: 216.239 / Formal charge: 0
Others

5kr7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6X9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KR7
History
Create componentJul 12, 2016
Initial releaseAug 17, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O
OpenEye OEToolkits 2.0.5CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C

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SMILES CANONICAL

CACTVS 3.385CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O
OpenEye OEToolkits 2.0.5CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C

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InChI

InChI 1.03InChI=1S/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h13H,4H2,1-3H3

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InChIKey

InChI 1.03ZCAHZFVKTFERAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.56-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5kr7:
KDM4C bound to pyrazolo-pyrimidine scaffold

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