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

MolekyleStrukturSMILES streng
DinitrogenN≡NN#N
Methylisocyanat (MIC)CH3–N=C=OCN=C=O
Kobber(II)sulfatCu2+ 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)Molecular structure of pyrethrin IICOC(=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)Molecular structure of aflatoxin B1O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5
Glukose (glucopyranose) (C6H12O6)Molecular structure of glucopyranoseOC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
Bergenin (cuscutin) (et resin) (C14H16O9)Molecular structure of cuscutine (bergenin)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(3Z,6R)-3-methyl-6-(prop-1-en-2-yl)deca-3,9-dien-1-yl acetateCC(=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]nonaneCC[C@H](O1)CC[C@@]12CCCO2
VanillinMolecular structure of vanillinO=Cc1ccc(O)c(OC)c1
Melatonin (C13H16N2O2)Molecular structure of melatoninCC(=O)NCCC1=CNc2c1cc(OC)cc2
Flavopereirin (C17H15N2)Molecular structure of flavopereirinCCc(c1)ccc2[n+]1ccc3c2Nc4c3cccc4
Nikotin (C10H14N2)Molecular structure of nicotineCN1CCC[C@H]1c2cccnc2
Alfa-thujon (C10H16O)Molecular structure of thujoneCC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
Thiamin (C12H17N4OS+)
(vitamin B1)		SMolecular structure of thiaminOCCc1c(C)[n+](=cs1)Cc2cnc(C)nc(N)2


Referencer

  1. ^ 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.

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Beta-D-Glucose.svg
Beta-D-Glucopyranose; Beta-D-Glucose.
Alpha-thujone.svg
Forfatter/Opretter: Oiseau Furtif (Stealth Bird), Licens: CC BY-SA 3.0
Topological structure of alpha-thujone, an toxic terpenoid.
Pyrethrin-II-2D-skeletal.svg
Forfatter/Opretter: Charlesy, Licens: CC0
Chemical structure of pyrethrin II.
Nicotine.svg
2D structure of cholinergic drug nicotine
Pheromone cochenille californienne.svg
Forfatter/Opretter: User:Oiseau Furtif, Licens: CC BY-SA 4.0
Topological representation of an californian scale insect pheromon.
Thiamin.svg
Structure of thiamine
2S,5R-chalcogran-skeletal.svg
Topological representation of the 2S,5R isomere of Chalcogran (the most active): (2S,5R)-2-ethyl-1,6-dioxaspiro[4.4]nonane, a pheromon of the bark beetle Pityogenes chalcographus (Coleoptera: Scolytidae).
Cuscutine.svg
Forfatter/Opretter: Oiseau Furtif (Stealth Bird), Licens: CC BY-SA 3.0
2D structure of Cuscutin, alias Bergein, a resin constituant, from Bergenia crassifolia (Siberian Tea) and purpurascens, Astilbe thunbergii (Ostrich Plume) and Casealpinia digyna (among other things).
Vanillin.svg
Chemical structure of vanillin.
Flavopereirine.svg
Forfatter/Opretter: Oiseau Furtif (Stealth Bird), Licens: CC BY-SA 3.0
2D structure of Flavopereirine, an beta-carboline alcaloid from Geissospermum vellosii and Pao Pereira.
Chem template.svg
Chemistry, Chemical Template
Melatonin2.svg
Structure of melatonine (N-acetyl-5-methoxytryptamine)
Aflatoxin B1.svg
Chemical structure of aflatoxin B1, originally made using BKchem