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- ChemComp-IL5: 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide -

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Basic information

EntryDatabase: PDB chemical components / ID: IL5
NameName: 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide

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Chemical information

Composition
Formula: C7H6N2O5S2 / Number of atoms: 22 / Formula weight: 262.263 / Formal charge: 0
Others

4xe1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IL5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XE1
History
Create componentDec 22, 2014
Initial releaseMar 18, 2015
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 12.01O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC2=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1S(=O)(=O)N)S(=O)(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1S(=O)(=O)N)S(=O)(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)

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InChIKey

InChI 1.03CRSHTYPFKXPVRE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.9.21,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-4xe1:
Human carbonic anhydrase II in complex with 6-SULFAMOYL-SACCHARIN

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