BMRB

Biological Magnetic Resonance Data Bank


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

2-(methylsulfonylmethyl)-1H-benzimidazole

2-(methylsulfonylmethyl)-1H-benzimidazole bmse011012 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

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Molecular Formula: C9H10N2O2S

Natural Isotopic Abundance Mass: 210.25289999999993

Mono-Isotopic Molecular Masses:

  • C12N14: 210.04629857
  • C13N14: 219.07649211200004
  • C12N15: 212.04036835600002
  • C13N15: 221.07056189800005

InChI string: InChI=1S/C9H10N2O2S/c1-14(12,13)6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)

IUPAC: 2-(methylsulfonylmethyl)-1H-benzimidazole

wwPDB CCD: T6J

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)