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- ChemComp-IUP: 5-(HYDRO)PEROXOISOURATE -

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Basic information

EntryDatabase: PDB chemical components / ID: IUP
NameName: 5-(hydro)peroxoisourate

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Chemical information

Composition
Formula: C5H4N4O5 / Number of atoms: 18 / Formula weight: 200.109 / Formal charge: 0
Others

4d13

Type: non-polymer / PDB classification: HETAIN / Three letter code: IUP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D13
History
Create componentMay 1, 2014
Initial releaseOct 29, 2014
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 12.01O=C2N=C1NC(=O)NC(=O)C1(OO)N2
CACTVS 3.385OO[C]12NC(=O)N=C1NC(=O)NC2=O
OpenEye OEToolkits 1.7.6C12=NC(=O)NC1(C(=O)NC(=O)N2)OO

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SMILES CANONICAL

CACTVS 3.385OO[C@@]12NC(=O)N=C1NC(=O)NC2=O
OpenEye OEToolkits 1.7.6C12=NC(=O)N[C@]1(C(=O)NC(=O)N2)OO

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InChI

InChI 1.03InChI=1S/C5H4N4O5/c10-2-5(14-13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1

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InChIKey

InChI 1.03XHKXPKDICPOLRC-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-hydroperoxy-5,7-dihydro-1H-purine-2,6,8(3H)-trione
OpenEye OEToolkits 1.7.6(5S)-5-(dioxidanyl)-3,7-dihydropurine-2,6,8-trione

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PDB entries

Showing all 3 items

PDB-4d13:
Crystal structure of cofactor-free urate oxidase in complex with its 5-peroxoisourate intermediate (X-ray dose, 2.2 kGy)

PDB-4d17:
Crystal structure of cofactor-free urate oxidase in complex with its 5-peroxoisourate intermediate (X-ray dose, 106 kGy)

PDB-4d19:
Crystal structure of cofactor-free urate oxidase in complex with its 5-peroxoisourate intermediate (X-ray dose, 1.75 MGy)

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