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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

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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)