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- ChemComp-IU: 5-IODOURIDINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: IU
NameName: 5-iodouridine-5'-monophosphate

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Chemical information

Composition
Formula: C9H12IN2O9P / Number of atoms: 34 / Formula weight: 450.078 / Formal charge: 0
Others

1yvp

U

Type: RNA LINKING / PDB classification: ATOMN / One letter code: U / Three letter code: IU / Model coordinates PDB-ID: 1YVP / Parent comp.: U
History
Create componentMay 31, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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 10.04IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)I

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)I

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InChI

InChI 1.03InChI=1S/C9H12IN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

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InChIKey

InChI 1.03HXJLWCWPONZYNP-UAKXSSHOSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-iodouridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5km4:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1)-5-Iodo-UMP complex

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