SMILES as a simple yet comprehensive chemical language in which molecules and reactions can be specified using ASCII characters representing atom and bond symbols. SMILES contains the same information as is found in an extended connection table but with several advantages. A SMILES string is human understandable, very compact, and if canonicalized represents a unique string that can be used as a universal identifier for a specific chemical structure. In addition, a chemically correct and comprehensible depiction can be made from any SMILES string symbolizing either a molecule or reaction.
Some simple SMILES examples:
Application on some molecules
Ethanol CCO Acetic acid CC(=O)O Cyclohexane C1CCCCC1 Pyridine c1cnccc1 Trans-2-butene C/C=C/C L-alanine N[C@@H](C)C(=O)O Sodium chloride [Na+].[Cl-] Displacement reaction C=CCBr>>C=CCI
| Molecule | Structure | SMILES Formula |
|---|---|---|
| Dinitrogen | N≡N | N#N |
| Methyl isocyanate (MIC) | CH3–N=C=O | CN=C=O |
| Copper(II) sulfate | Cu2+ SO42- | [Cu+2].[O-]S(=O)(=O)[O-] |
| Œnanthotoxin (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 |
| Aflatoxin B1 (C17H12O6) |  | O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 |
| Glucose (glucopyranose) (C6H12O6) |  | OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 |
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