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- ChemComp-HFZ: 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfo... -

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Basic information

EntryDatabase: PDB chemical components / ID: HFZ
NameName: 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

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Chemical information

Composition
Formula: C8H8F3N3O4S2 / Number of atoms: 28 / Formula weight: 331.292 / Formal charge: 0
Others

3ilu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HFZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ILU
History
Create componentAug 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / 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 11.02FC(F)(F)c2c(cc1c(NCNS1(=O)=O)c2)S(=O)(=O)N
CACTVS 3.352N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F
OpenEye OEToolkits 1.7.0c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F
OpenEye OEToolkits 1.7.0c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)

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InChIKey

InChI 1.03DMDGGSIALPNSEE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.026-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.6.11,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide

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PDB entries

Showing all 1 items

PDB-3ilu:
Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator, hydroflumethiazide

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