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- ChemComp-NIN: DINITROPHENYLENE -

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Basic information

EntryDatabase: PDB chemical components / ID: NIN
NameName: dinitrophenylene

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Chemical information

Composition
Formula: C6H4N2O4 / Number of atoms: 16 / Formula weight: 168.107 / Formal charge: 0
Others

1rsm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1RSM
History
Create componentJan 26, 2001
Modify descriptorJun 4, 2011
Other modificationJan 25, 2012
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=[N+]([O-])c1cccc([N+]([O-])=O)c1
CACTVS 3.370[O-][N+](=O)c1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370[O-][N+](=O)c1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

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InChIKey

InChI 1.03WDCYWAQPCXBPJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3-dinitrobenzene
OpenEye OEToolkits 1.7.61,3-dinitrobenzene

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PDB entries

Showing all 4 items

PDB-1gvy:
Substrate distorsion by beta-mannanase from Pseudomonas cellulosa

PDB-1gw1:
Substrate distortion by beta-mannanase from Pseudomonas cellulosa

PDB-1rsm:
THE 2-ANGSTROMS RESOLUTION STRUCTURE OF A THERMOSTABLE RIBONUCLEASE A CHEMICALLY CROSS-LINKED BETWEEN LYSINE RESIDUES 7 AND 41

PDB-5o00:
Ure2p5 from Phanerochaete chrysosporium cocrystallized with 1-(S-glutathionyl)-2,4-dinitrobenzene.

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