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- ChemComp-3TJ: 4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide -

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Basic information

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

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Chemical information

Composition
Formula: C9H11FN2O2S / Number of atoms: 26 / Formula weight: 230.259 / Formal charge: 0
Others

3tdj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TDJ
History
Create componentAug 19, 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 12.01Fc1ccc2c(c1)S(=O)(=O)NCN2CC
CACTVS 3.370CCN1CN[S](=O)(=O)c2cc(F)ccc12
OpenEye OEToolkits 1.7.2CCN1CNS(=O)(=O)c2c1ccc(c2)F

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SMILES CANONICAL

CACTVS 3.370CCN1CN[S](=O)(=O)c2cc(F)ccc12
OpenEye OEToolkits 1.7.2CCN1CNS(=O)(=O)c2c1ccc(c2)F

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InChI

InChI 1.03InChI=1S/C9H11FN2O2S/c1-2-12-6-11-15(13,14)9-5-7(10)3-4-8(9)12/h3-5,11H,2,6H2,1H3

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InChIKey

InChI 1.03MALNTEMXARBOND-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits 1.7.24-ethyl-7-fluoranyl-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

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PDB entries

Showing all 1 items

PDB-3tdj:
Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM-97 at 1.95 A resolution

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