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- ChemComp-XDS: (5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione -

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Basic information

EntryDatabase: PDB chemical components / ID: XDS
NameName: (5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione

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Chemical information

Composition
Formula: C6H6N4O5 / Number of atoms: 21 / Formula weight: 214.136 / Formal charge: 0
Others

4cw2

Type: non-polymer / PDB classification: HETAIN / Three letter code: XDS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CW2
History
Create componentApr 1, 2014
Initial releaseOct 29, 2014
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 12.01O=C2N=C1N(C(=O)NC1(OO)C(=O)N2)C
CACTVS 3.385CN1C(=O)N[C]2(OO)C(=O)NC(=O)N=C12
OpenEye OEToolkits 1.7.6CN1C2=NC(=O)NC(=O)C2(NC1=O)OO

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12
OpenEye OEToolkits 1.7.6CN1C2=NC(=O)NC(=O)[C@@]2(NC1=O)OO

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InChI

InChI 1.03InChI=1S/C6H6N4O5/c1-10-2-6(15-14,9-5(10)13)3(11)8-4(12)7-2/h14H,1H3,(H,9,13)(H,8,11,12)/t6-/m0/s1

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InChIKey

InChI 1.03JQXTWGOGXIASQD-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-hydroperoxy-9-methyl-5,7-dihydro-1H-purine-2,6,8(9H)-trione
OpenEye OEToolkits 1.7.6(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione

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PDB entries

Showing all 4 items

PDB-4cw2:
Crystal structure of cofactor-free urate oxidase in complex with the 5-peroxo derivative of 9-metyl uric acid (X-ray dose, 2.5 kGy)

PDB-4cw3:
Crystal structure of cofactor-free urate oxidase in complex with the 5-peroxo derivative of 9-metyl uric acid (X-ray dose, 665 kGy)

PDB-4cw6:
Crystal structure of cofactor-free urate oxidase in complex with the 5-peroxo derivative of 9-metyl uric acid (X-ray dose, 92 kGy)

PDB-7qar:
Serial crystallography structure of cofactor-free urate oxidase in complex with the 5-peroxo derivative of 9-methyl uric acid at room temperature

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