openphacts / GLOBAL

Global project issues [private for now. owner lee harland]
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Difference of OPS3091438 and OPS1770340? #370

Open danidi opened 8 years ago

danidi commented 8 years ago

A SMILES exact search for CC(=O)NC@@HC(O)=O in 2.1 finds http://ops.rsc.org/OPS3091438. In 1.5 it returns a 404. With searchOptions.MatchType=1 (all tautomers), three URIs are found. SMILES to URL on 1.5 finds http://ops.rsc.org/OPS1770340 (one of the reported tautomers from the exact search). Investigating the molecules from the corresponding Compound Information calls shows the following data: http://ops.rsc.org/OPS3091438 in 2.1:

CC(=O)N[C@@H](CCCNC**(N)=N**)C(O)=O
InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
http://www.conceptwiki.org/concept/111b8c2f-dfb0-425b-a856-f1c12391432d

http://ops.rsc.org/OPS3091438 in 1.5: 404 error http://ops.rsc.org/OPS1770340 in 2.1: 404 error http://ops.rsc.org/OPS1770340 in 1.5:

CC(=O)N[C@@H](CCCNC**(=N)N**)C(=O)O
InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
http://www.conceptwiki.org/concept/111b8c2f-dfb0-425b-a856-f1c12391432d

Both molecules are mapped to the same CW identifier, and share the same InChI. I've highlighted the differences in the SMILES with **, and if I understand it correctly it should still be the same molecule, just two different SMILES depictions.

So the question is, why did this molecule receive a new OPS ID?