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- ChemComp-DKX: 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: DKX
NameName: 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione
Synonyms: 1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;

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Chemical information

Composition
Formula: C10H13FN2O6 / Number of atoms: 32 / Formula weight: 276.218 / Formal charge: 0
Others

3l79

Type: D-saccharide / PDB classification: ATOMS / Three letter code: DKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L79
History
Create componentJan 11, 2010
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 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

CACTVS 3.352OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)F)O

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SMILES CANONICAL

CACTVS 3.352OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)F)O

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InChI

InChI 1.03InChI=1S/C10H13FN2O6/c11-6-7(16)4(3-14)19-9(8(6)17)13-2-1-5(15)12-10(13)18/h1-2,4,6-9,14,16-17H,3H2,(H,12,15,18)/t4-,6+,7-,8-,9-/m1/s1

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InChIKey

InChI 1.03QGWLQEMDCINRKW-PMPOVCSBSA-N

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PDB entries

Showing all 1 items

PDB-3l79:
Crystal Structure of Glycogen Phosphorylase DK1 complex

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