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- ChemComp-3CJ: 6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 3CJ
NameName: 6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Commentmedication*YM

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Chemical information

Composition
Formula: C7H10N2OS / Number of atoms: 21 / Formula weight: 170.232 / Formal charge: 0
Others

4qyq
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3CJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QYQ
History
Create componentJul 28, 2014
Initial releaseAug 20, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / NMRShiftDB / 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 12.01S=C1NC(=CC(=O)N1)CCC
CACTVS 3.385CCCC1=CC(=O)NC(=S)N1
OpenEye OEToolkits 1.7.6CCCC1=CC(=O)NC(=S)N1

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SMILES CANONICAL

CACTVS 3.385CCCC1=CC(=O)NC(=S)N1
OpenEye OEToolkits 1.7.6CCCC1=CC(=O)NC(=S)N1

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InChI

InChI 1.03InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)

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InChIKey

InChI 1.03KNAHARQHSZJURB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
OpenEye OEToolkits 1.7.66-propyl-2-sulfanylidene-1H-pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-5hpw:
Mode of binding of antithyroid drug, propylthiouracil to lactoperoxidase: Binding studies and structure determination

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