Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 101 reactions described using 154 reaction SMARTS

C-X bond formation

Aldehyde amination

AmDH
TA
IRED

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

ATase
Amidase
ANL-AS
Lipase
PGA
CAR

Amination (TPL)

TPL

Ketone amination

AmDH
TA
IRED

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

Oxidation

Aldehyde oxidation

XOR
ADH
AlOx
AlDH

Alkene oxidation

P450
SMO

Amine oxidation

AmOx
IRED

Amino acid oxidation

AAO
AAD
AADH

Ethylbenzene oxidation

EBDH
P450

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO