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- ChemComp-4JC: 4-ethylbenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 4JC
NameName: 4-ethylbenzenesulfonamide

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Chemical information

Composition
Formula: C8H11NO2S / Number of atoms: 23 / Formula weight: 185.243 / Formal charge: 0
Others

4yxo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YXO
History
Create componentMar 23, 2015
Initial releaseFeb 3, 2016
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(N)(=O)c1ccc(cc1)CC
CACTVS 3.385CCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)

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InChIKey

InChI 1.03MLTGAVXHWSDGIS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-ethylbenzenesulfonamide
OpenEye OEToolkits 1.9.24-ethylbenzenesulfonamide

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PDB entries

Showing all 4 items

PDB-4yxo:
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (3).

PDB-6hqx:
Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide

PDB-7bka:
Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa in complex with DDD01870824

PDB-7hj7:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000403990

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