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- ChemComp-DDN: 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DDN
NameName: 3,4-dihydro-2'-deoxyuridine-5'-monophosphate
Synonyms: ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE

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Chemical information

Composition
Formula: C9H15N2O8P / Number of atoms: 35 / Formula weight: 310.198 / Formal charge: 0
Others

1vq2

DU

Type: DNA LINKING / PDB classification: ATOMN / One letter code: U / Three letter code: DDN / Model coordinates PDB-ID: 1VQ2 / Parent comp.: DU
History
Create componentDec 14, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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=CN1C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C[CH](O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(NC2=O)O)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C[C@@H](O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C[C@H](NC2=O)O)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1

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InChIKey

InChI 1.03ILSIYJVILUIVPM-LXGUWJNJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-3-hydroxy-5-[(4R)-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1vq2:
CRYSTAL STRUCTURE OF T4-BACTERIOPHAGE DEOXYCYTIDYLATE DEAMINASE, MUTANT R115E

PDB-2hvw:
Crystal structure of dCMP deaminase from Streptococcus mutans

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