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- ChemComp-HPY: 4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: HPY
NameName: 4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one

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Chemical information

Composition
Formula: C4H6N2O2 / Number of atoms: 14 / Formula weight: 114.103 / Formal charge: 0
Others

1k70

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HPY / Model coordinates PDB-ID: 1K70
History
Create componentOct 23, 2001
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

ACDLabs 10.04O=C1NC(O)C=CN1
CACTVS 3.341O[CH]1NC(=O)NC=C1
OpenEye OEToolkits 1.5.0C1=CNC(=O)NC1O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1NC(=O)NC=C1
OpenEye OEToolkits 1.5.0C1=CNC(=O)N[C@H]1O

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InChI

InChI 1.03InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m0/s1

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InChIKey

InChI 1.03DEAAWXYGBWCVJW-VKHMYHEASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-1k70:
The Structure of Escherichia coli Cytosine Deaminase bound to 4-Hydroxy-3,4-Dihydro-1H-Pyrimidin-2-one

PDB-1p6o:
The crystal structure of yeast cytosine deaminase bound to 4(R)-hydroxyl-3,4-dihydropyrimidine at 1.14 angstroms.

PDB-2o3k:
Yeast Cytosine Deaminase D92E Triple Mutant bound to transition state analogue HPY

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