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- ChemComp-2J9: 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2J9
NameName: 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

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Chemical information

Composition
Formula: C10H11FN2O2S / Number of atoms: 27 / Formula weight: 242.27 / Formal charge: 0
Others

4n07

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2J9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N07
History
Create componentOct 28, 2013
Initial releaseNov 20, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01Fc1ccc2c(c1)S(=O)(=O)NCN2C3CC3
CACTVS 3.385Fc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)S(=O)(=O)NCN2C3CC3

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SMILES CANONICAL

CACTVS 3.385Fc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)S(=O)(=O)NCN2C3CC3

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InChI

InChI 1.03InChI=1S/C10H11FN2O2S/c11-7-1-4-9-10(5-7)16(14,15)12-6-13(9)8-2-3-8/h1,4-5,8,12H,2-3,6H2

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InChIKey

InChI 1.03FLTMTBPCYAZIKM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits 1.7.64-cyclopropyl-7-fluoranyl-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

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