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Table 1 Examples of chemical representations of alanine

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
  1. Colour coding on the alanine 2D depiction matches the one of SMILES representations
  2. aQ = OH, V = carbonyl, Y = branching, Z = NH2, < digits > = unbranched alkyl chain(s)