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- ChemComp-HCZ: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HCZ
NameName: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Commentmedication*YM

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Chemical information

Composition
Formula: C7H8ClN3O4S2 / Number of atoms: 25 / Formula weight: 297.739 / Formal charge: 0
Others

3ijx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IJX
History
Create componentAug 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 11.02O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NCN2)N
CACTVS 3.352N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl
OpenEye OEToolkits 1.7.0c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2

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SMILES CANONICAL

CACTVS 3.352N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl
OpenEye OEToolkits 1.7.0c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2

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InChI

InChI 1.03InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

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InChIKey

InChI 1.03JZUFKLXOESDKRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.026-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.6.16-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide

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PDB entries

Showing all 4 items

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

PDB-3ik6:
Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator, chlorothiazide

PDB-8pc4:
MEMBRANE TARGET COMPLEX 1

PDB-9bwt:
human sodium chloride cotransporter NCC S344E in the phosphorylation state and in complex with hydrochlorothiazide

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