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- ChemComp-2TU: 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TU
NameName: 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Synonyms: 2-thiouridine

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Chemical information

Composition
Formula: C9H12N2O5S / Number of atoms: 29 / Formula weight: 260.267 / Formal charge: 0
Others

3sfg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2TU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFG
History
Create componentJun 24, 2011
Modify synonymsMar 1, 2021
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 12.01O=C1NC(=S)N(C=C1)C2OC(C(O)C2O)CO
CACTVS 3.370OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=S
OpenEye OEToolkits 1.7.2C1=CN(C(=S)NC1=O)C2C(C(C(O2)CO)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=S
OpenEye OEToolkits 1.7.2C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

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InChI

InChI 1.03InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03GJTBSTBJLVYKAU-XVFCMESISA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
OpenEye OEToolkits 1.7.21-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-sulfanylidene-pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3sfg:
crystal structure of murine norovirus RNA dependent RNA polymerase in complex with 2thiouridine(2TU)

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