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- ChemComp-CFV: [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxym... -

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Basic information

EntryDatabase: PDB chemical components / ID: CFV
NameName: [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid

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Chemical information

Composition
Formula: C8H14N3O6P / Number of atoms: 32 / Formula weight: 279.187 / Formal charge: 0
Others

3eor

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CFV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EOR
History
Create componentOct 5, 2008
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=C1N=C(C=CN1CC(OCP(=O)(O)O)CO)N
CACTVS 3.341NC1=NC(=O)N(C[CH](CO)OC[P](O)(O)=O)C=C1
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C[C@H](CO)OC[P](O)(O)=O)C=C1
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C[C@H](CO)OCP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m1/s1

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InChIKey

InChI 1.03VWFCHDSQECPREK-ZCFIWIBFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{[(1R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
OpenEye OEToolkits 1.5.0[(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid

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PDB entries

Showing all 1 items

PDB-3eor:
Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand

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