BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

N-(5-methyl-1,2-oxazol-3-yl)-2-phenylsulfanylacetamide

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

View large 3D structure

Molecular Formula: C12H12N2O2S

Natural Isotopic Abundance Mass: 248.3008799999999

Mono-Isotopic Molecular Masses:

  • C12N14: 248.061948634
  • C13N14: 260.1022066900002
  • C12N15: 250.05601842000002
  • C13N15: 262.09627647600024

InChI string: InChI=1S/C12H12N2O2S/c1-9-7-11(14-16-9)13-12(15)8-17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14,15)

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)