Incorrect name for biotin?

The name generated for biotin by s2n doesn't look right to me, and is not recognised by OPSIN.  Here is the name that is generated:

5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

This has too many hydrogens, I think?  The name shown on Wikipedia (!) is:

5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

This makes more sense to me, and is successfully translated by OPSIN.  Marvin will translate either name into the correct structure.  We see a number of similar cases in our corporate database, particularly with fused piperazine ring systems.

Would you be able to take a look?

Thanks,

Paul

Biotin SMILES: OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

Paul,

You are absolutely right, the correct names use the insaturated ring name (imidazole and pyrazine) in such cases.

This will be fixed in version 15.11.16 next week.

Best,

Daniel

This is now fixed in the current version!

Hi Daniel,

Thanks for this fix - I've just tested it and it works fine for us.  It's reduced the number of failures (round tripping via OPSIN) on our corporate database by about half!

Cheers,

Paul