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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
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Reverse stereo for oligomycin A #4110

Closed smoretti closed 3 years ago

smoretti commented 3 years ago

Hi

CHEBI:28285 cross-references KEGG:C11311 (and vice-versa) but the stereochemistry of both molecules looks inverted: front and back stereos are inverted.

KEGG:C11311 looks more similar to CHEBI:95353 but is not linked to that one.

So what is the right oligomycin A structure?

amalik01 commented 3 years ago

Hi,

The structures of all the oligomycins in ChEBI were recently updated and are now in agreement with crystallographic evidence. The structures of oligomycin A in ChEBI is in agreement with the X-ray crystal structure of this compound and I have also now added a 3D structure of this compound to this entry. We map to other databases based on chemical names and InChi Keys and for this reason CHEBI:28285 has been mapped to KEGG C11311 entry. You will need to contact KEGG directly in order to update the structure in KEGG.

amalik01 commented 3 years ago

The structure found in CHEBI:95353 was loaded into CHEBI from the LINCS database. It seems that this particular structure has been deprecated in LINCS so I have marked this ChEBI entry as deleted.