You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
we found several issues with aerobactin compounds in ModelSEED.
cpd26452 SMILES looks to be invalid according to chemaxon and smiles drawer at least.
Should be something like CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O.[Fe]
cpd03294 is aerobactin without Fe according to InChI, SMILES and formula. But it is involved in reactions such as rxn08144 that transform it in "Fe + aerobactin minus Fe3"
Hi
we found several issues with aerobactin compounds in ModelSEED.
Should be something like
CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O.[Fe]
The text was updated successfully, but these errors were encountered: