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Table 1 Monomers correctly suggested by rBAN

From: rBAN: retro-biosynthetic analysis of nonribosomal peptides

Norine code

PubChemID

IUPAC name

Structure

Compounds

Reason of the missing monomer

Refs.

NFo-Lys

12679627

6-amino-2-formamidohexanoic acid

NOR00261, NOR00262, NOR00263, NOR00264 NOR00266, NOR00267, NOR00269, NOR00270 NOR00271, NOR00272, NOR00274, NOR00275 NOR00276, NOR00277, NOR00278, NOR00580

“CO” monomer in graphs

[32]

D-3OMe-Ala

97963

2-amino-3-methoxypropanoic acid

NOR00422, NOR00423, NOR00424, NOR00425 NOR00588

Wrong SMILES of D-3OMe-Ala monomer

[33]

C5:1(4)-OH(2)

172026

2-hydroxypent-4-enoic acid

NOR00064, NOR00066, NOR00068, NOR00071 NOR00073

Wrong monomer in graphs: C4:1(3)-OH(2) -> C5:1(4)-OH(2)

[34]

N-Suc

12522

4-amino-4-oxobutanoic acid

NOR00160,NOR00166, NOR00903

Missing monomer in graphs

[35, 36]

C5:0-OH(2)-Ep(4)

54305979

2-hydroxy-3-(oxiran-2-yl)propanoic acid

NOR00086, NOR00087

Wrong monomer in graphs: C4:0-OH(2)-Ep(3) -> C5:0-OH(2)-Ep(4)

[34]

Gen

3469

2,5-dihydroxybenzoic acid

NOR00489, NOR00598

Wrong monomer in graphs: 2,3-diOH-Bz -> Gen

[37, 38]

C10:0-OH(2)-NH2(3)

57484230

3-amino-2-hydroxydecanoic acid

NOR01134, NOR01135

Wrong monomer in graphs: Adda -> C10:0-OH(2)-NH2(3)

[39]

iC6:0-OH(2.4)

55300467

2,4-dihydroxy-4-methylpentanoic acid

NOR00078, NOR00077

Wrong monomer in graphs: iC5:0-OH(2.3) -> iC6:0-OH(2.4)

[34]

Isovaleric_acid

10430

3-methylbutanoic acid

NOR00477

Wrong monomer in graph: Hiv -> Isovaleric_acid

[40]

D-Cl-Trp

65259

2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid

NOR00554

Wrong SMILES of D-Cl-Trp monomer

[41]

  1. Among the suggested monomers, N-Formyl-Lysine is the most abundant. rBAN considers CO as a formylation, therefore suggests a new formylated monomer instead of using the “CO” monomer currently present in Norine. A second new entity present in five compounds is D-3OMe-Ala. In this case the monomer name is correct but not the SMILES associated with it. Most of the other suggestions are due to the monomers wrongly annotated in the graph that should be substituted with a new substructure. There is also one case (N-Suc) where the monomer was directly missing in the graph. All these corrections were manually evaluated to confirm the agreement with the literature