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- ChemComp-UC5: 2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: UC5
NameName: 2'-deoxy-5'-O-[(S)-hydroxy(phosphonomethyl)phosphoryl]uridine

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Chemical information

Composition
Formula: C10H16N2O10P2 / Number of atoms: 40 / Formula weight: 386.189 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: UC5
History
Create componentJul 26, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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=P(O)(O)CP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(CP(=O)(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)C[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(CP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C10H16N2O10P2/c13-6-3-9(12-2-1-8(14)11-10(12)15)22-7(6)4-21-24(19,20)5-23(16,17)18/h1-2,6-7,9,13H,3-5H2,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1

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InChIKey

InChI 1.03MYBNSHXDOWMNJH-LKEWCRSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5'-O-[(S)-hydroxy(phosphonomethyl)phosphoryl]uridine
OpenEye OEToolkits 1.5.0[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid

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PDB entries

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PDB-2hrm:
Crystal structure of dUTPase complexed with substrate analogue methylene-dUTP

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