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- ChemComp-GF4: 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: GF4
NameName: 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one

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Chemical information

Composition
Formula: C7H10N6O / Number of atoms: 24 / Formula weight: 194.194 / Formal charge: 0
Others

3g2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GF4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G2Y
History
Create componentFeb 5, 2009
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 10.04O=C2C(=C(NN2c1nnnn1)C)CC
CACTVS 3.341CCC1=C(C)NN(C1=O)c2[nH]nnn2
OpenEye OEToolkits 1.5.0CCC1=C(NN(C1=O)c2[nH]nnn2)C

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SMILES CANONICAL

CACTVS 3.341CCC1=C(C)NN(C1=O)c2[nH]nnn2
OpenEye OEToolkits 1.5.0CCC1=C(NN(C1=O)c2[nH]nnn2)C

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InChI

InChI 1.03InChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)

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InChIKey

InChI 1.03WAVWUEFMWJZZFB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 1.5.04-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-3-one

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PDB entries

Showing all 2 items

PDB-3g2y:
CTX-M-9 class A beta-lactamase complexed with compound 1 (GF4)

PDB-3gr2:
AmpC beta-lactamase in complex with Fragment-based Inhibitor

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