BMRB

Biological Magnetic Resonance Data Bank


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

Riluzole

Graphical representations:

Riluzole image

View large 3D structure

Molecular Formula: C8H5F3N2OS

Natural Isotopic Abundance Mass: 234.1983096

Mono-Isotopic Molecular Masses:

  • C12N14: 234.00746845
  • C13N14: 242.034307154
  • C12N15: 236.001538236
  • C13N15: 244.02837694

InChI String: InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   5070
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   BMRB Ligand Expo 657

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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