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- ChemComp-Y3G: 5-ethynylpyrimidine-2,4(1H,3H)-dione -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: Y3G
NameName: 5-ethynylpyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C6H4N2O2 / Number of atoms: 14 / Formula weight: 136.108 / Formal charge: 0
Others

7lju

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y3G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LJU
History
Create componentFeb 1, 2021
Initial releaseApr 7, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / 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

ACDLabs 12.01C#CC=1C(NC(NC=1)=O)=O
CACTVS 3.385O=C1NC=C(C#C)C(=O)N1
OpenEye OEToolkits 2.0.7C#CC1=CNC(=O)NC1=O

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SMILES CANONICAL

CACTVS 3.385O=C1NC=C(C#C)C(=O)N1
OpenEye OEToolkits 2.0.7C#CC1=CNC(=O)NC1=O

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InChI

InChI 1.03InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)

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InChIKey

InChI 1.03JOZGNYDSEBIJDH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-ethynylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.75-ethynyl-1~{H}-pyrimidine-2,4-dione

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PDB entries

Showing all 3 items

PDB-7ljs:
Porcine Dihydropyrimidine dehydrogenase (DPD) complexed with 5-Ethynyluracil (5EU) - Open Form

PDB-7ljt:
Porcine Dihydropyrimidine Dehydrogenase (DPD) soaked with 5-Ethynyluracil (5EU), NADPH - 20 minutes

PDB-7lju:
Porcine Dihydropyrimidine Dehydrogenase (DPD) crosslinked with 5-Ethynyluracil (5EU)

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