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- ChemComp-4VS: 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4VS
NameName: 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

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Chemical information

Composition
Formula: C10H10N4O / Number of atoms: 25 / Formula weight: 202.213 / Formal charge: 0
Others

5bwt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4VS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BWT
History
Create componentJun 8, 2015
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / 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 12.01N#Cc1c2n(nc1C)C(=O)C=C(N2)CC
CACTVS 3.385CCC1=CC(=O)n2nc(C)c(C#N)c2N1
OpenEye OEToolkits 1.9.2CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1

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SMILES CANONICAL

CACTVS 3.385CCC1=CC(=O)n2nc(C)c(C#N)c2N1
OpenEye OEToolkits 1.9.2CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1

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InChI

InChI 1.03InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3

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InChIKey

InChI 1.03BEASIHRTQREINR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 1.9.25-ethyl-2-methyl-7-oxidanylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5bwt:
X-RAY CRYSTAL STRUCTURE AT 2.20A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE FRAGMENT AND AN INTERNAL ALDIMINE LINKED PLP.

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