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- ChemComp-NCV: N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine -

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Basic information

EntryDatabase: PDB chemical components / ID: NCV
NameName: N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine
Synonyms: 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione; N-methyl-DHBT

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Chemical information

Composition
Formula: C10H16N2O4 / Number of atoms: 32 / Formula weight: 228.245 / Formal charge: 0
Others

3f0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NCV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F0T
History
Create componentOct 29, 2008
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / 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 10.04O=C1C(=C(N(C(=O)N1)C)CC(CO)CO)C
CACTVS 3.341CN1C(=O)NC(=O)C(=C1CC(CO)CO)C
OpenEye OEToolkits 1.5.0CC1=C(N(C(=O)NC1=O)C)CC(CO)CO

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SMILES CANONICAL

CACTVS 3.341CN1C(=O)NC(=O)C(=C1CC(CO)CO)C
OpenEye OEToolkits 1.5.0CC1=C(N(C(=O)NC1=O)C)CC(CO)CO

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InChI

InChI 1.03InChI=1S/C10H16N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h7,13-14H,3-5H2,1-2H3,(H,11,15,16)

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InChIKey

InChI 1.03FMPCUJIPAJPVKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.06-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethyl-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3f0t:
Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with N-methyl-DHBT

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