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- ChemComp-888: 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 888
NameName: 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one

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Chemical information

Composition
Formula: C21H21N3O4S / Number of atoms: 50 / Formula weight: 411.474 / Formal charge: 0
Others

2fvc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 888 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2FVC
History
Create componentFeb 1, 2006
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 10.04O=C3N(c4ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC(C)C
CACTVS 3.341CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3
OpenEye OEToolkits 1.5.0CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)c4ccccc4N3)O

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SMILES CANONICAL

CACTVS 3.341CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3
OpenEye OEToolkits 1.5.0CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)c4ccccc4N3)O

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InChI

InChI 1.03InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)

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InChIKey

InChI 1.03MQFPIRFODWNQIO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
OpenEye OEToolkits 1.5.03-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

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PDB entries

Showing all 1 items

PDB-2fvc:
Crystal structure of NS5B BK strain (delta 24) in complex with a 3-(1,1-Dioxo-2H-(1,2,4)-benzothiadiazin-3-yl)-4-hydroxy-2(1H)-quinolinone

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