Biological Magnetic Resonance Data Bank

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


NMR Quality Control Of Fragment Libraries For Screening synonyms


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Molecular Formula: C11H11NS

Natural Isotopic Abundance Mass: 189.2767399999999

Mono-Isotopic Molecular Masses:

  • C12N14: 189.061220357
  • C13N14: 200.09812357500005
  • C12N15: 190.05825525
  • C13N15: 201.09515846800005

InChI string: InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2

IUPAC: (4-thiophen-2-ylphenyl)methanamine

wwPDB CCD: 80G

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,