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- ChemComp-6LU: 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 6LU
NameName: 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide

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Chemical information

Composition
Formula: C15H17N3O3S / Number of atoms: 39 / Formula weight: 319.379 / Formal charge: 0
Others

5jn7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6LU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JN7
History
Create componentMay 3, 2016
Initial releaseMay 3, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Cc1cc(cc(c1)C)NC(=O)Nc2ccc(S(=O)(=O)N)cc2
CACTVS 3.385Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)C

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InChI

InChI 1.03InChI=1S/C15H17N3O3S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)

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InChIKey

InChI 1.03SPEYBQKWONGMOH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.41-(3,5-dimethylphenyl)-3-(4-sulfamoylphenyl)urea

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PDB entries

Showing all 2 items

PDB-5jn7:
Carbonic Anhydrase II In Complex WITH U-CH3

PDB-6uzu:
Carbonic Anhydrase IX-mimic In Complex WITH U-CH3

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