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- ChemComp-B4D: (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: B4D
NameName: (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

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Chemical information

Composition
Formula: C11H14ClN3O4S3 / Number of atoms: 36 / Formula weight: 383.895 / Formal charge: 0
Others

3ijo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IJO
History
Create componentAug 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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)NC(N2)CSC/C=C)N
CACTVS 3.352N[S](=O)(=O)c1cc2c(N[CH](CSCC=C)N[S]2(=O)=O)cc1Cl
OpenEye OEToolkits 1.7.0C=CCSCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.352N[S](=O)(=O)c1cc2c(N[C@H](CSCC=C)N[S]2(=O)=O)cc1Cl
OpenEye OEToolkits 1.7.0C=CCSC[C@H]1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m0/s1

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InChIKey

InChI 1.03VGLGVJVUHYTIIU-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 11.02(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.6.1(3S)-6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide

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PDB entries

Showing all 1 items

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

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