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-[(2S)-butan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[(2S)-butan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide bmse012543 - Data

N-[(2S)-butan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide synonyms

Wikipedia:

Graphical representations:

N-[(2S)-butan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide

View large 3D structure

Molecular Formula: C14H16N2O2

Natural Isotopic Abundance Mass: 244.28903999999994

Mono-Isotopic Molecular Masses:

  • C12N14: 244.121177762
  • C13N14: 258.16814549400004
  • C12N15: 246.115247548
  • C13N15: 260.16221528000005

InChI string: InChI=1S/C14H16N2O2/c1-3-9(2)15-14(18)12-8-10-6-4-5-7-11(10)13(17)16-12/h4-9H,3H2,1-2H3,(H,15,18)(H,16,17)/t9-/m0/s1

EU-OPENSCREEN: EOS103330

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)