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- ChemComp-5HU: 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5HU
NameName: 5-hydroxymethyluridine-2'-deoxy-5'-monophosphate

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Chemical information

Composition
Formula: C10H15N2O9P / Number of atoms: 37 / Formula weight: 338.208 / Formal charge: 0
Others

1mrs

DU

Type: DNA LINKING / PDB classification: ATOMN / One letter code: U / Three letter code: 5HU / Model coordinates PDB-ID: 1MRS / Parent comp.: DU
History
Create componentSep 26, 2002
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)N(C=C1CO)C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.341OCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)CO)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341OCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03WEBVWKFGRVLCNS-XLPZGREQSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-1mrs:
CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH 5-CH2OH DEOXYURIDINE MONOPHOSPHATE

PDB-7jxf:
E. coli TSase complex with a bi-substrate reaction intermediate diastereomer analog

PDB-8qhq:
Crystal structure of human DNPH1 bound to hmdUMP

PDB-8rps:
Crystal structure of human DNPH1 mutant- D80N bound to 5hmdUMP

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