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- ChemComp-QXM: (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohex... -

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Basic information

EntryDatabase: PDB chemical components / ID: QXM
NameName: (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron

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Chemical information

Composition
Formula: C7H4FeNO5 / Number of atoms: 18 / Formula weight: 237.955 / Formal charge: 1
Others

6vi9

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VI9
History
Create componentJan 13, 2020
Initial releaseJul 29, 2020
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 12.01C12(/C(C(C(=O)[O-])=CC=C1)=N)O[Fe+2]OO2
CACTVS 3.385[O-]C(=O)C1=CC=C[C]2(OO[Fe++]O2)C1=N
OpenEye OEToolkits 2.0.7C1=CC2(C(=N)C(=C1)C(=O)[O-])OO[Fe+2]O2

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SMILES CANONICAL

CACTVS 3.385[O-]C(=O)C1=CC=C[C@]2(OO[Fe++]O2)C1=N
OpenEye OEToolkits 2.0.7[H]/N=C/1\C(=CC=C[C@]12OO[Fe+2]O2)C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C7H6NO5.Fe/c8-5-4(6(9)10)2-1-3-7(5,11)13-12;/h1-3,8,12H,(H,9,10);/q-1;+4/p-2/b8-5+;/t7-;/m0./s1

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InChIKey

InChI 1.03XQVONSQKQKWLNH-BNPOYOQISA-L

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.7(5~{R})-6-azanylidene-1,2,4-trioxa-3$l^{2}-ferraspiro[4.5]deca-7,9-diene-7-carboxylic acid
ACDLabs 12.01(5R,6E)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(3-)iron(1+)

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PDB entries

Showing all 1 items

PDB-6vi9:
Observing a ring-cleaving dioxygenase in action through a crystalline lens - an alkylperoxo bound structure

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