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- ChemComp-4JE: 4-propylbenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 4JE
NameName: 4-propylbenzenesulfonamide

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Chemical information

Composition
Formula: C9H13NO2S / Number of atoms: 26 / Formula weight: 199.27 / Formal charge: 0
Others

4yxu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YXU
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 12.01C(Cc1ccc(cc1)S(=O)(=O)N)C
CACTVS 3.385CCCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CCCc1ccc(cc1)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CCCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CCCc1ccc(cc1)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)

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InChIKey

InChI 1.03CICCMHNIYTXWRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-propylbenzenesulfonamide
OpenEye OEToolkits 1.9.24-propylbenzenesulfonamide

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PDB entries

Showing all 3 items

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

PDB-6hr3:
Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide

PDB-7hj3:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000002941706

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