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- ChemComp-4J8: 4-methylbenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 4J8
NameName: 4-methylbenzenesulfonamide

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Chemical information

Composition
Formula: C7H9NO2S / Number of atoms: 20 / Formula weight: 171.217 / Formal charge: 0
Others

4yxi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4J8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YXI
History
Create componentMar 23, 2015
Initial releaseFeb 3, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01c1(ccc(S(=O)(=O)N)cc1)C
CACTVS 3.385Cc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

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InChIKey

InChI 1.03LMYRWZFENFIFIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methylbenzenesulfonamide
OpenEye OEToolkits 1.9.24-methylbenzenesulfonamide

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PDB entries

Showing all 4 items

PDB-4yxi:
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2).

PDB-5rtl:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388056

PDB-6gm9:
Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide

PDB-7oyp:
Carbonic anhydrase II in complex with Hit3-t1 (MH172)

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