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- ChemComp-2D1: N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 2D1
NameName: N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C15H20N2O2S2 / Number of atoms: 41 / Formula weight: 324.462 / Formal charge: 0
Others

4m3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2D1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M3F
History
Create componentAug 13, 2013
Initial releaseJun 25, 2014
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2
CACTVS 3.385CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
OpenEye OEToolkits 1.7.6Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
OpenEye OEToolkits 1.7.6Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C

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InChI

InChI 1.03InChI=1S/C15H20N2O2S2/c1-11(2)8-9-16-21(18,19)14-6-4-13(5-7-14)15-10-20-12(3)17-15/h4-7,10-11,16H,8-9H2,1-3H3

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InChIKey

InChI 1.03SJDLWXZLGFYUCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.6N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

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PDB entries

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PDB-4m3f:
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches

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