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- ChemComp-5LL: 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LL
NameName: 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

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Chemical information

Composition
Formula: C11H8N2O4 / Number of atoms: 25 / Formula weight: 232.192 / Formal charge: 0
Others

5e93

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5LL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E93
History
Create componentOct 20, 2015
Initial releaseOct 19, 2016
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 3.385O=C1NC(=O)C(=CC=Cc2occc2)C(=O)N1
OpenEye OEToolkits 2.0.4c1cc(oc1)C=CC=C2C(=O)NC(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=O)C(=C/C=C/c2occc2)C(=O)N1
OpenEye OEToolkits 2.0.4c1cc(oc1)/C=C/C=C2C(=O)NC(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+

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InChIKey

InChI 1.03PRGJOMANJQAXIH-HNQUOIGGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.45-[(~{E})-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

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PDB entries

Showing all 1 items

PDB-5e93:
Crystal Structure of Trypanosoma cruzi Dihydroorotate Dehydrogenase in Complex with Neq0071

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