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- ChemComp-B5D: (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: B5D
NameName: (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

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Chemical information

Composition
Formula: C8H9ClN2O2S / Number of atoms: 23 / Formula weight: 232.687 / Formal charge: 0
Others

3il1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B5D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IL1
History
Create componentAug 7, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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 11.02Clc1ccc2c(c1)S(=O)(=O)NC(N2)C
CACTVS 3.352C[CH]1Nc2ccc(Cl)cc2[S](=O)(=O)N1
OpenEye OEToolkits 1.7.0CC1Nc2ccc(cc2S(=O)(=O)N1)Cl

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SMILES CANONICAL

CACTVS 3.352C[C@H]1Nc2ccc(Cl)cc2[S](=O)(=O)N1
OpenEye OEToolkits 1.7.0C[C@H]1Nc2ccc(cc2S(=O)(=O)N1)Cl

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InChI

InChI 1.03InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3/t5-/m0/s1

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InChIKey

InChI 1.03VZRNTCHTJRLTMU-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
OpenEye OEToolkits 1.6.1(3S)-7-chloro-3-methyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

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PDB entries

Showing all 1 items

PDB-3il1:
Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator, IDRA-21

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