Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 105 reactions described using 158 reaction SMARTS

C-X bond formation

Aldehyde amination

IRED
AmDH
TA

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Amidase
ATase
ANL-AS
Lipase
PGA
CAR

Amination (TPL)

TPL

Ketone amination

IRED
AmDH
TA

N-methylation

NMT

Phosphorylation

Kinase

Pictet Spengler

PSase

Primary amine deamination

AmDH
TA

Secondary amine deamination

AmDH
TA

α-amino amination

AL

α-amino deamination

AL

β-amino amination

PAM
TAM

β-amino deamination

PAM
TAM

Ene amination (fumaric acid)

EDDS lyase

α-amino amination (MAL)

MAL

α-amino deamination (MAL)

MAL

Thioesterification

Amidase
ANL-AS
Lipase
PGA
CAR

Nitrostyrene michael-type addition

4-OT

Hydantoinase ring open

Hydantoinase

Claisen-like condensation

AOS