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- ChemComp-NIE: nitroethane -

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Basic information

EntryDatabase: PDB chemical components / ID: NIE
NameName: nitroethane

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Chemical information

Composition
Formula: C2H5NO2 / Number of atoms: 10 / Formula weight: 75.067 / Formal charge: 0
Others

3bw0
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BW0
History
Create componentJan 9, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / NMRShiftDB / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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

ACDLabs 10.04[O-][N+](=O)CC
CACTVS 3.341CC[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC[N+](=O)[O-]

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3

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InChIKey

InChI 1.03MCSAJNNLRCFZED-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04nitroethane
OpenEye OEToolkits 1.5.01-nitroethane

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PDB entries

Showing all 3 items

PDB-3bw3:
Crystal structures and site-directed mutagenesis study of nitroalkane oxidase from Streptomyces ansochromogenes

PDB-3fcj:
Nitroalkane oxidase: mutant402N crystallized with nitroethane

PDB-4qit:
Crystal structure of Nitroalkane Oxidase from Pseudomonas aeruginosa in mutant complex form

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