search

ebi-chebi / ChEBI

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.
https://www.ebi.ac.uk/chebi
Creative Commons Attribution 4.0 International
42 stars 10 forks source link

CHEBI:80056 wrong structure #3836

Closed rwst closed 2 years ago

rwst commented 4 years ago

According to PMID 17249781, the structure of CHEBI:80056 - Zwittermicin A is SMILES NC(NC[C@H](NC([C@H]([C@@H]([C@@H]([C@@H](C[C@H]([C@H](CO)N)O)O)N)O)O)=O)C(N)=O)=O, with the InChi key FYIPKJHNWFVEIR-VTAUKWRXSA-N, so the entry's stereochemistry is wrong.

amalik01 commented 2 years ago

The same author published an article a year later (PMID: 18798190) showing that the correct InChi for the (+)-enantiomer is FYIPKJHNWFVEIR-FXQWNPMTSA-N. I have also added another entry for the (-)-enantiomer of Zwittermicin A (CHEBI:167210).