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- ChemComp-D9Z: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: D9Z
NameName: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

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Chemical information

Composition
Formula: C8H6ClN3O2S2 / Number of atoms: 22 / Formula weight: 275.735 / Formal charge: 0
Others

3d9z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D9Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D9Z
History
Create componentJun 3, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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)c2c(Cl)cccc2)N
CACTVS 3.341N[S](=O)(=O)c1sc(nn1)c2ccccc2Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1sc(nn1)c2ccccc2Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)

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InChIKey

InChI 1.03PZVGOWIIHCUHAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
OpenEye OEToolkits 1.5.05-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

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PDB entries

Showing all 3 items

PDB-3d9z:
Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties

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

PDB-4k0t:
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with chlorzolamide

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