So if PubChem is generating 2d coordinates, I said why not just try it
(compound not in PubChem, Jmol SMILES):
http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/smiles/SDF?smiles=O[C@H]1CC[C@@]2(C)C3=CC[C@@H]4[C@@H]2CC[C@]5(C)[C@H]6[C@H](C)C[C@H]7[C@@H](C)CC=C.C6C[C@H]54.C7C(C)C.C31&record_type=3d
<http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/smiles/SDF?smiles=O%5BC@H%5D1CC%5BC@@%5D2(C)C3=CC%5BC@@H%5D4%5BC@@H%5D2CC%5BC@%5D5(C)%5BC@H%5D6%5BC@H%5D(C)C%5BC@H%5D7%5BC@@H%5D(C)CC=C.C6C%5BC@H%5D54.C7C(C)C.C31&record_type=3d>
The PubChem Error Message is interesting:
Status: 501
Code: PUGREST.Unimplemented
Message: Cannot (yet) generate 3D coordinates for structures without an
existing CID
Stay Tuned…
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
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