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- ChemComp-IC9: N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: IC9
NameName: N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine

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Chemical information

Composition
Formula: C10H15NO2S / Number of atoms: 29 / Formula weight: 213.297 / Formal charge: 0
Others

4jjg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JJG
History
Create componentApr 10, 2013
Initial releaseAug 7, 2013
External linksUniChem / ChemSpider / PubChem / 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)(Cc1ccc(cc1)C)CNC
CACTVS 3.370CNC[S](=O)(=O)Cc1ccc(C)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CS(=O)(=O)CNC

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SMILES CANONICAL

CACTVS 3.370CNC[S](=O)(=O)Cc1ccc(C)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CS(=O)(=O)CNC

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InChI

InChI 1.03InChI=1S/C10H15NO2S/c1-9-3-5-10(6-4-9)7-14(12,13)8-11-2/h3-6,11H,7-8H2,1-2H3

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InChIKey

InChI 1.03XASGHCUSPMUTIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
OpenEye OEToolkits 1.7.6N-methyl-1-[(4-methylphenyl)methylsulfonyl]methanamine

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PDB entries

Showing all 1 items

PDB-4jjg:
Crystal structure of FE-hydrogenase from methanothermobacter marburgensis in complex with toluenesulfonylmethylisocyanide

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