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- ChemComp-28N: 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 28N
NameName: 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

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Chemical information

Composition
Formula: C9H5BrN2O3 / Number of atoms: 20 / Formula weight: 269.052 / Formal charge: 0
Others

3src

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SRC
History
Create componentJul 12, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Brc2ccc1OCC3=NOC(=O)N3c1c2
CACTVS 3.370Brc1ccc2OCC3=NOC(=O)N3c2c1
OpenEye OEToolkits 1.7.2c1cc2c(cc1Br)N3C(=NOC3=O)CO2

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SMILES CANONICAL

CACTVS 3.370Brc1ccc2OCC3=NOC(=O)N3c2c1
OpenEye OEToolkits 1.7.2c1cc2c(cc1Br)N3C(=NOC3=O)CO2

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InChI

InChI 1.03InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2

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InChIKey

InChI 1.03MUDRLQRJCGJJTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
OpenEye OEToolkits 1.7.28-bromanyl-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

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PDB entries

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PDB-3src:
Structure of Pseudomonas aeruginosa PvdQ bound to NS2028

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