ChEBI / Curator requests / #2287 CHEBI:58456, error in the 2D structure

WE HAVE MIGRATED TO GITHUB. https://github.com/ebi-chebi/ChEBI

#2287 CHEBI:58456, error in the 2D structure

Milestone: None

Status: closed

Owner: nobody

Labels: None

Priority: 5

Updated: 2014-03-14

Created: 2014-03-03

Creator: Anne Morgat

Private: No

Hi ChEBI,

In the 2D structure of CHEBI:58456, the two R# atom are encoded by C.
Please would you update the 2D structure by replacing them by true R-groups.
It will allow consistency between the computed formula based on the 2D structure and the ChEBI formula.
This compound is used in Rhea approved reaction.
Cheers,
Anne

Discussion

Steve Turner - 2014-03-14

I've done this, but again the calculated formula is unchanged. It also matches the one calculated by ACD.

Cheers,
Steve

If you would like to refer to this comment somewhere else in this project, copy and paste the following link:

Steve Turner - 2014-03-14

status: open --> pending

Group: -->
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:

Anne Morgat - 2014-03-14

Hi Steve,
In Rhea, we compute formula based on the 2D structure. As the R-group were badly encoded, 2 extra C appeared in our computed formula.
As you fix the structure, our computed formula will be identical to yours.
Cheers,
Anne

If you would like to refer to this comment somewhere else in this project, copy and paste the following link:

Steve Turner - 2014-03-14

status: pending --> closed
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:

CHEBI:58456, error in the 2D structure

WE HAVE MIGRATED TO GITHUB. https://github.com/ebi-chebi/ChEBI

Group

Searches

Help

#2287 CHEBI:58456, error in the 2D structure

Discussion