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- ChemComp-XX3: (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE -

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Basic information

EntryDatabase: PDB chemical components / ID: XX3
NameName: (1S)-1-hydroperoxy-1-hydroxy-2-keto-5-nitrocyclohexa-3,5-diene

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Chemical information

Composition
Formula: C6H5NO6 / Number of atoms: 18 / Formula weight: 187.107 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: XX3
History
Create componentOct 5, 2006
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=[N+]([O-])C1=CC(OO)(O)C(=O)C=C1
CACTVS 3.341OO[C]1(O)C=C(C=CC1=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C1=CC(=O)C(C=C1[N+](=O)[O-])(O)OO

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SMILES CANONICAL

CACTVS 3.341OO[C@@]1(O)C=C(C=CC1=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C1=CC(=O)[C@@](C=C1[N+](=O)[O-])(O)OO

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InChI

InChI 1.03InChI=1S/C6H5NO6/c8-5-2-1-4(7(10)11)3-6(5,9)13-12/h1-3,9,12H/t6-/m0/s1

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InChIKey

InChI 1.03FWUJUIQFDWUIAR-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6S)-6-hydroperoxy-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-one
OpenEye OEToolkits 1.5.0(6S)-6-hydroperoxy-6-hydroxy-4-nitro-cyclohexa-2,4-dien-1-one

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PDB entries

Showing all 1 items

PDB-2iga:
Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations.

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