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- ChemComp-6R8: (6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6R8
NameName: (6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid

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Chemical information

Composition
Formula: C7H8N2O5 / Number of atoms: 22 / Formula weight: 200.149 / Formal charge: 0
Others

5k8p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6R8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K8P
History
Create componentMay 31, 2016
Initial releaseOct 5, 2016
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

CACTVS 3.385N[C]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.5C1C=C(C=C(C1(N)O)C(=O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385N[C@@]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.5C1C=C(C=C([C@]1(N)O)C(=O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C7H8N2O5/c8-7(12)2-1-4(9(13)14)3-5(7)6(10)11/h1,3,12H,2,8H2,(H,10,11)/t7-/m1/s1

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InChIKey

InChI 1.03YMJMMSMKJXYRPV-SSDOTTSWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5k8p:
Zn2+/Tetrahedral intermediate-bound R289A 5-nitroanthranilate aminohydrolase

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