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- ChemComp-OYG: 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: OYG
NameName: 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C9H10N2O3 / Number of atoms: 24 / Formula weight: 194.187 / Formal charge: 0
Others

6puh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OYG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PUH
History
Create componentJul 18, 2019
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / ChEBI / PubChem / 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 12.01N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O
CACTVS 3.385CC(=O)C=CC1=C(C)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)NC(=O)N1)C=CC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)/C=C/C1=C(C)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)C

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InChI

InChI 1.03InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+

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InChIKey

InChI 1.03BUVNCCASAGRUIE-ONEGZZNKSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.76-methyl-5-[(~{E})-3-oxidanylidenebut-1-enyl]-1~{H}-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-6puh:
Structure of human MAIT A-F7 TCR in complex with human MR1-Ribityl-less

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