BMRB

Biological Magnetic Resonance Data Bank


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

3,4-Dehydro-d/L-proline

Graphical representations:

3,4-Dehydro-d/L-proline image

View large 3D structure

Molecular Formula: C5 H7 N O2

Natural Isotopic Abundance Mass: 113.1145800000

Mono-Isotopic Molecular Masses:

  • C12N14: 113.047678474
  • C13N14: 118.064452663
  • C12N15: 114.044713367
  • C13N15: 119.0614875563

InChI String: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1

isomeric and canonical SMILES: C1C=CC(N1)C(=O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
2,5-dihydro-1H-pyrrole-2-carboxylic acid

PubChem Substance (SID):   85164925   680495
PubChem Compound (CID):   97858
KEGG: Compound ID   n/a
CAS Registry IDs:   3395-35-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 222-243-3

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