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- ChemComp-42W: (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)me... -

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Basic information

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

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Chemical information

Composition
Formula: C17H15N3O2S / Number of atoms: 38 / Formula weight: 325.385 / Formal charge: 0
Others

4xs3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 42W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XS3
History
Create componentJan 23, 2015
Modify nameJan 18, 2016
Initial releaseJul 27, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01C=2C(N(Cc1ccccc1)C=C(C=2)\C=C3\NC(N(C)C3=O)=S)=O
CACTVS 3.385CN1C(=S)NC(=CC2=CN(Cc3ccccc3)C(=O)C=C2)C1=O
OpenEye OEToolkits 2.0.4CN1C(=O)C(=CC2=CN(C(=O)C=C2)Cc3ccccc3)NC1=S

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SMILES CANONICAL

CACTVS 3.385CN1C(=S)N/C(=C/C2=CN(Cc3ccccc3)C(=O)C=C2)C1=O
OpenEye OEToolkits 2.0.4CN1C(=O)C(=CC2=CN(C(=O)C=C2)Cc3ccccc3)NC1=S

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InChI

InChI 1.03InChI=1S/C17H15N3O2S/c1-19-16(22)14(18-17(19)23)9-13-7-8-15(21)20(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,23)/b14-9+

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InChIKey

InChI 1.03ORESZEYKAHLKRD-NTEUORMPSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
OpenEye OEToolkits 2.0.45-[(1-methyl-5-oxidanylidene-2-sulfanylidene-imidazolidin-4-ylidene)methyl]-1-(phenylmethyl)pyridin-2-one

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PDB entries

Showing all 1 items

PDB-4xs3:
Crystal structure of a metabolic reductase with (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one

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