Figure 3.

Construction scheme of an exemplary SMILES string of HT[3*[~]*]A—histydyl-threonyl-alanine peptide with a threonine residue modified by the addition of two phosphate groups connected via a phosphodiester bond. The phosphate group linked directly to the amino acid residue is amidated (see Table 2). Color code used in SMILES strings: α-amine group—blue; α-carbon atom—black; side chain—green; phosphate group–pink; α-carboxyl group—red, according to the convention used by Minkiewicz et al. [65] (see Tables S1–S3 in the Supplementary Materials). Recognition patterns in amino acid SMILES strings are underlined, whereas fragments added in a given step are shaded. Terms “After” and “Instead of” mean the location of a new fragment relative to the recognition pattern (see Tables S2 and S3 in the Supplementary Materials). Modification sites are indicated by red arrows.