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- ChemComp-FPY: (4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: FPY
NameName: (4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one
Synonyms: 5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE

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Chemical information

Composition
Formula: C4H5FN2O2 / Number of atoms: 14 / Formula weight: 132.093 / Formal charge: 0
Others

1ra0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FPY / Model coordinates PDB-ID: 1RA0
History
Create componentNov 10, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 10.04FC1=CNC(=O)NC1O
CACTVS 3.341O[CH]1NC(=O)NC=C1F
OpenEye OEToolkits 1.5.0C1=C(C(NC(=O)N1)O)F

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1NC(=O)NC=C1F
OpenEye OEToolkits 1.5.0C1=C([C@@H](NC(=O)N1)O)F

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InChI

InChI 1.03InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1

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InChIKey

InChI 1.03PRVUBDAKZJCBTI-VKHMYHEASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0(4S)-5-fluoro-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one

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PDB entries

Showing all 3 items

PDB-1ra0:
Bacterial cytosine deaminase D314G mutant bound to 5-fluoro-4-(S)-hydroxy-3,4-dihydropyrimidine.

PDB-1ra5:
Bacterial cytosine deaminase D314A mutant bound to 5-fluoro-4-(S)-hydroxyl-3,4-dihydropyrimidine.

PDB-1rak:
Bacterial cytosine deaminase D314S mutant bound to 5-fluoro-4-(S)-hydroxyl-3,4-dihydropyrimidine.

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