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- ChemComp-SNO: (S)-PARA-NITROSTYRENE OXIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: SNO
NameName: (S)-para-nitrostyrene oxide / Synonyms: (2S)-2-(4-NITROPHENYL)OXIRANE

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Chemical information

Composition
Formula: C8H7NO3 / Number of atoms: 19 / Formula weight: 165.146 / Formal charge: 0
Others

1zo8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SNO / Model coordinates PDB-ID: 1ZO8
History
Create componentMay 20, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / PubChem_TPharma / 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)c1ccc(cc1)C2OC2
CACTVS 3.341[O-][N+](=O)c1ccc(cc1)[CH]2CO2
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CO2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)c1ccc(cc1)[C@H]2CO2
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]2CO2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1

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InChIKey

InChI 1.03YKIUTLHCSNCTDZ-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-(4-nitrophenyl)oxirane
OpenEye OEToolkits 1.5.0(2S)-2-(4-nitrophenyl)oxirane

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PDB entries

Showing all 2 items

PDB-1zo8:
X-ray Structure of the haloalcohol dehalogenase HheC of Agrobacterium radiobacter AD1 in complex with (S)-para-nitrostyrene oxide, with a water molecule in the halide-binding site

PDB-5yb5:
The complex crystal structure of VrEH2 mutant M263N with SNO

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