Biological Magnetic Resonance Data Bank

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


Graphical representations:

Nicotinamide image

View large 3D structure

Molecular Formula: C6 H6 N2 O

Natural Isotopic Abundance Mass: 122.1246400000

Mono-Isotopic Molecular Masses:

  • C12N14: 122.048012825
  • C13N14: 128.068141852
  • C12N15: 124.042082611
  • C13N15: 130.0622116383

InChI String: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

canonical SMILES: C1=CC(=CN=C1)C(=O)N

IUPAC: IUPAC openeye: IUPAC cas: IUPAC systematic

IUPAC traditional

PubChem Substance (SID):   85165085   150480   3453
PubChem Compound (CID):   936
KEGG: Compound ID   C00153
CAS Registry IDs:   37321-14-5   123574-63-0   78731-47-2   98-92-0
PDB Chemical Component   NCA
Miscellaneous Databases and IDs:   ChemIDplus 000098920   EINECS 202-713-4   CCRIS 1901   HSDB 1237

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,