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. 2020 Sep 17;12:56. doi: 10.1186/s13321-020-00460-5

Table 1.

Examples of chemical representations of alanine

Notation system Handles stereochemistry? Representation
2D depiction Yes graphic file with name 13321_2020_460_Figb_HTML.gif
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

graphic file with name 13321_2020_460_Figc_HTML.gif

graphic file with name 13321_2020_460_Figd_HTML.gif
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

Colour coding on the alanine 2D depiction matches the one of SMILES representations

aQ = OH, V = carbonyl, Y = branching, Z = NH2, < digits > = unbranched alkyl chain(s)