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- ChemComp-D8W: 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: D8W
NameName: 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide

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Chemical information

Composition
Formula: C8H8N4O4S3 / Number of atoms: 27 / Formula weight: 320.369 / Formal charge: 0
Others

3d8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D8W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D8W
History
Create componentMay 27, 2008
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 10.04O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N
CACTVS 3.341N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)

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InChIKey

InChI 1.03PWDGTQXZLNDOKS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
OpenEye OEToolkits 1.5.05-(phenylsulfonylamino)-1,3,4-thiadiazole-2-sulfonamide

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PDB entries

Showing all 3 items

PDB-3d8w:
Use of a carbonic Anhydrase II, IX Active-site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties

PDB-3dbu:
Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties

PDB-5tt8:
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with benzolamide

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