SMILES
SMILES (simplified molecular input line entry system) er en specifikation i form af en linje notation til at beskrive strukturen af kemiske molekyler ved brug af korte ASCII strenge. SMILES strenge kan importeres af de fleste kemiske redigeringssoftware og konverteres til to- eller tre-dimensionelle tegninger af molekylet.
Eksempler på SMILES strenge
| Molekyle | Struktur | SMILES streng |
|---|---|---|
| Dinitrogen | N≡N | N#N |
| Methylisocyanat (MIC) | CH3–N=C=O | CN=C=O |
| Kobber(II)sulfat | Cu2+ SO42- | [Cu+2].[O-]S(=O)(=O)[O-] |
| Oenanthotoxin (C17H22O2) | 
|
CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO |
| Pyrethrin II (C22H28O5) | 
|
COC(=O)C(\C)=C\C1C(C)(C)[C@H]1C(=O)O[C@@H]2C(C)=C(C(=O)C2)CC=CC=C |
| Aflatoksin B1 (C17H12O6) | 
|
O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 |
| Glukose (glucopyranose) (C6H12O6) | 
|
OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 |
| Bergenin (cuscutin) (et resin) (C14H16O9) | 
|
OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 |
| Et feromon fra den kaliforniske skjoldlus | 
|
CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C |
| 2S,5R-Chalcogran: Et feromon fra barkbillen Pityogenes chalcographus [1] | ![(2S,5R)-2-ethyl-1,6-dioxaspiro[4.4]nonane](https://infokontak.com/da/Fil:2S,5R-chalcogran-skeletal.svg)
|
CC[C@H](O1)CC[C@@]12CCCO2 |
| Vanillin | 
|
O=Cc1ccc(O)c(OC)c1 |
| Melatonin (C13H16N2O2) | 
|
CC(=O)NCCC1=CNc2c1cc(OC)cc2 |
| Flavopereirin (C17H15N2) | 
|
CCc(c1)ccc2[n+]1ccc3c2Nc4c3cccc4 |
| Nikotin (C10H14N2) | 
|
CN1CCC[C@H]1c2cccnc2 |
| Alfa-thujon (C10H16O) | 
|
CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 |
| Thiamin (C12H17N4OS+) (vitamin B1) |
|
OCCc1c(C)[n+](=cs1)Cc2cnc(C)nc(N)2 |
Referencer
- ^ Byers, J. A.; Birgersson, G.; Löfqvist, J.; Appelgren, M.; Bergström, G. (1990). "Isolation of pheromone synergists of bark beetle, Pityogenes chalcographus, from complex insect-plant odors by fractionation and subtractive-combination bioassay" (PDF). Journal of Chemical Ecology. 16 (3): 861-76. Hentet 12. maj 2012.
Eksterne henvisninger
- "SMILES – A Simplified Chemical Language"
- The OpenSMILES home page
- "SMARTS – En SMILES udvidelse"
- Daylight SMILES tutorial
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Index:
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