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- ChemComp-DKY: 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylcarbonyl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: DKY
NameName: 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C17H18FN3O6 / Number of atoms: 45 / Formula weight: 379.34 / Formal charge: 0
Others

3l7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DKY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L7A
History
Create componentJan 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(=NC2=O)NC(=O)c3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)C3C(C(C(C(O3)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(=NC2=O)NC(=O)c3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F)O

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InChI

InChI 1.03InChI=1S/C17H18FN3O6/c18-12-13(23)10(8-22)27-16(14(12)24)21-7-6-11(20-17(21)26)19-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,22-24H,8H2,(H,19,20,25,26)/t10-,12+,13-,14-,16-/m1/s1

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InChIKey

InChI 1.03PUCZITRLESUWFB-PBEGBBSFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxo-pyrimidin-4-yl]benzamide

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PDB entries

Showing all 1 items

PDB-3l7a:
Crystal Structure of Glycogen Phosphorylase DK2 complex

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