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- ChemComp-CNI: 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: CNI
NameName: 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile

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Chemical information

Composition
Formula: C9H2N4O4 / Number of atoms: 19 / Formula weight: 230.137 / Formal charge: 0
Others

3b7d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CNI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B7D
History
Create componentNov 8, 2007
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 10.04[O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C2C=1
CACTVS 3.341[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N
OpenEye OEToolkits 1.5.0C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N
OpenEye OEToolkits 1.5.0C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N

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InChI

InChI 1.03InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H

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InChIKey

InChI 1.03IAWXTSMHXFRLQR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile
OpenEye OEToolkits 1.5.07-nitro-2,3-dioxo-quinoxaline-6-carbonitrile

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PDB entries

Showing all 4 items

PDB-3b7d:
Crystal structure of the GLUR2 ligand binding core (HS1S2J) in complex with CNQX at 2.5 A resolution

PDB-3t9u:
CNQX bound to an oxidized double cysteine mutant (A452C/S652C) of the ligand binding domain of GluA2

PDB-3t9v:
CNQX bound to a reduced double cysteine mutant (A452C/S652C) of the ligand binding domain of GluA2

PDB-4f1y:
CNQX bound to the ligand binding domain of GluA3

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