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- ChemComp-I43: 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimet... -

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Basic information

EntryDatabase: PDB chemical components / ID: I43
NameName: 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C11H16N2O4 / Number of atoms: 33 / Formula weight: 240.256 / Formal charge: 0
Others

4ivq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IVQ
History
Create componentJan 24, 2013
Initial releaseFeb 1, 2013
External linksUniChem / ChemSpider / 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 12.01O=C1N=C(OC)C(=C(/C=C(/CO)CO)N1C)C
CACTVS 3.370COC1=NC(=O)N(C)C(=C1C)C=C(CO)CO
OpenEye OEToolkits 1.7.6CC1=C(N(C(=O)N=C1OC)C)C=C(CO)CO

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SMILES CANONICAL

CACTVS 3.370COC1=NC(=O)N(C)C(=C1C)C=C(CO)CO
OpenEye OEToolkits 1.7.6CC1=C(N(C(=O)N=C1OC)C)C=C(CO)CO

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InChI

InChI 1.03InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)13(2)11(16)12-10(7)17-3/h4,14-15H,5-6H2,1-3H3

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InChIKey

InChI 1.03TVEZWTMUGAPERI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one
OpenEye OEToolkits 1.7.66-[2-(hydroxymethyl)-3-oxidanyl-prop-1-enyl]-4-methoxy-1,5-dimethyl-pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-4ivq:
Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with IN43/5

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