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- ChemComp-42V: 5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 42V
NameName: 5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one

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Chemical information

Composition
Formula: C10H9N3O2S / Number of atoms: 25 / Formula weight: 235.262 / Formal charge: 0
Others

4xrx

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XRX
History
Create componentJan 27, 2015
Initial releaseDec 9, 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 12.01S=C2NC(=C\C=1C=CC(=O)NC=1)\C(=O)N2C
CACTVS 3.385CN1C(=S)NC(=CC2=CNC(=O)C=C2)C1=O
OpenEye OEToolkits 1.9.2CN1C(=O)C(=CC2=CNC(=O)C=C2)NC1=S

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SMILES CANONICAL

CACTVS 3.385CN1C(=S)NC(=C/C2=CNC(=O)C=C2)/C1=O
OpenEye OEToolkits 1.9.2CN1C(=O)/C(=C\C2=CNC(=O)C=C2)/NC1=S

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InChI

InChI 1.03InChI=1S/C10H9N3O2S/c1-13-9(15)7(12-10(13)16)4-6-2-3-8(14)11-5-6/h2-5H,1H3,(H,11,14)(H,12,16)/b7-4+

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InChIKey

InChI 1.03IWSWTVREIULVFV-QPJJXVBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
OpenEye OEToolkits 1.9.25-[(E)-(1-methyl-5-oxidanylidene-2-sulfanylidene-imidazolidin-4-ylidene)methyl]-1H-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-4xrx:
Crystal structure of a metabolic reductase with (E)-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one

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