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- ChemComp-NDU: 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: NDU
NameName: 2'-deoxy-5-nitrouridine 5'-monophosphate

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Chemical information

Composition
Formula: C9H14N3O10P / Number of atoms: 37 / Formula weight: 355.195 / Formal charge: 0
Others

2vf0

DU

Type: DNA LINKING / PDB classification: ATOMN / One letter code: U / Three letter code: NDU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VF0 / Parent comp.: DU
History
Create componentOct 27, 2007
Modify descriptorJun 4, 2011
Modify one letter codeMay 7, 2019
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04[O-][N+](=O)C1C(=O)NC(=O)N(C1)C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C[CH](C(=O)NC2=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2CC(C(=O)NC2=O)[N+](=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@H](C(=O)NC2=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2CC(C(=O)NC2=O)[N+](=O)[O-])COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H14N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h4-7,13H,1-3H2,(H,10,14,15)(H2,18,19,20)/t4-,5+,6-,7-/m1/s1

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InChIKey

InChI 1.03ZYBJIJYGXJSDTC-XZBKPIIZSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5-nitrouridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-3-hydroxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 6 items

PDB-2vf0:
CRYSTAL STRUCTURE OF THE THYMIDYLATE SYNTHASE K48Q COMPLEXED WITH 5NO2DUMP AND BW1843U89

PDB-3b5b:
Crystal structure of the thymidylate synthase k48q

PDB-3b9h:
E. coli thymidylate synthase complexed with 5-NITRO-2'-DEOXY URIDINE

PDB-3bfi:
E. Coli Thymidylate Synthase Y209M mutant complexed with 5-nitro-dUMP

PDB-3bhl:
E.coli thymidylate synthase complexes with 5-NO2dUMP and tetrahydrofolate at 1.4 A resolution

PDB-3bhr:
E. coli TS complexed with 5-NO2dUMP and tetrahydrofolate at 1.9 A resolution (space group 152)

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