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
TA
AmDH

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Amidase
Lipase
ATase
CAR
ANL-AS
PGA

Amination (TPL)

TPL

Ketone amination

IRED
TA
AmDH

N-methylation

NMT

Phosphorylation

Kinase

Pictet Spengler

PSase

Primary amine deamination

TA
AmDH

Secondary amine deamination

TA
AmDH

α-amino amination

AL

α-amino deamination

AL

β-amino amination

TAM
PAM

β-amino deamination

TAM
PAM

Ene amination (fumaric acid)

EDDS lyase

α-amino amination (MAL)

MAL

α-amino deamination (MAL)

MAL

Thioesterification

Amidase
Lipase
CAR
ANL-AS
PGA

Nitrostyrene michael-type addition

4-OT

Hydantoinase ring open

Hydantoinase

Claisen-like condensation

AOS