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- ChemComp-3NT: 3-NITROTOLUENE -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NT
NameName: 3-nitrotoluene

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Chemical information

Composition
Formula: C7H7NO2 / Number of atoms: 17 / Formula weight: 137.136 / Formal charge: 0
Others

2bmr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NT / Model coordinates PDB-ID: 2BMR
History
Create componentMar 15, 2005
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-])c1cccc(c1)C
CACTVS 3.341Cc1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0Cc1cccc(c1)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341Cc1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0Cc1cccc(c1)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

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InChIKey

InChI 1.03QZYHIOPPLUPUJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methyl-3-nitrobenzene
OpenEye OEToolkits 1.5.01-methyl-3-nitro-benzene

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PDB entries

Showing all 4 items

PDB-2bmr:
The Crystal Structure of Nitrobenzene Dioxygenase in complex with 3- nitrotoluene

PDB-2hmo:
Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3-Nitrotoluene.

PDB-7y2c:
Zn-Carbonic Anhydrase II complexed with 3NPA after UV at 90 K

PDB-7y2e:
Zn-Carbonic Anhydrase II complexed with 3NPA after UV at 120 K

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