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- ChemComp-8HE: 4-(4-cyanophenyl)benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8HE
NameName: 4-(4-cyanophenyl)benzenesulfonamide

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Chemical information

Composition
Formula: C13H10N2O2S / Number of atoms: 28 / Formula weight: 258.296 / Formal charge: 0
Others

5n24

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8HE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N24
History
Create componentFeb 7, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 2.0.6c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 2.0.6c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H10N2O2S/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)18(15,16)17/h1-8H,(H2,15,16,17)

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InChIKey

InChI 1.03LPESBVCEXRGQGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(4-cyanophenyl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5n24:
Crystal structure of human carbonic anhydrase II in complex with the inhibitor b4'-Cyano-biphenyl-4-sulfonic acid amide

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