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- ChemComp-UVA: N-methyl-2-(methylsulfonyl)aniline -

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Basic information

EntryDatabase: PDB chemical components / ID: UVA
NameName: N-methyl-2-(methylsulfonyl)aniline

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Chemical information

Composition
Formula: C8H11NO2S / Number of atoms: 23 / Formula weight: 185.243 / Formal charge: 0
Others

5rjx

Type: non-polymer / PDB classification: HETAIN / Three letter code: UVA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RJX
History
Create componentJun 2, 2020
Initial releaseJun 17, 2020
External linksUniChem / ChemSpider / 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 12.01c1cc(S(C)(=O)=O)c(NC)cc1
CACTVS 3.385CNc1ccccc1[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNc1ccccc1S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CNc1ccccc1[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNc1ccccc1S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C8H11NO2S/c1-9-7-5-3-4-6-8(7)12(2,10)11/h3-6,9H,1-2H3

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InChIKey

InChI 1.03YLDKGNWSSXYUAH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-2-(methylsulfonyl)aniline
OpenEye OEToolkits 2.0.7~{N}-methyl-2-methylsulfonyl-aniline

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PDB entries

Showing all 6 items

PDB-5rjx:
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PDB-5s4n:
Tubulin-Z285782452-complex

PDB-5sni:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z285782452

PDB-7gou:
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PDB-7h4a:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z285782452 (A71EV2A-x0691)

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