From: Molecular representations in AI-driven drug discovery: a review and practical guide
Notation system | Handles stereochemistry? | Representation |
---|---|---|
2D depiction | Yes | |
Generic name | Yes | d-Alanine |
IUPAC name | Yes | (2R)-2-aminopropanoic acid (English) acide (2R)-2-aminopropanoïque (French) (2R)-2-aминoпpoпaнoвaя (Russian) |
WLNa | No | QVYZ [46] |
SMILES | No Yes |
|
InChI | No Yes | InChI = 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) InChI = 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 |
InChI Key | Yes | QNAYBMKLOCPYGJ-UWTATZPHSA-N |
HELM | Yes | PEPTIDE1{[dA]}$$$$ |
Three-letter symbol | Yes | D-Ala |
Protein Line Notation (PLN) | Yes | H-{d}A-OH |