Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 101 reactions described using 151 reaction SMARTS

C-X bond formation

Aldehyde amination

TA
IRED
AmDH

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Lipase
PGA
Amidase
CAR
ATase
ANL-AS

Amination (TPL)

TPL

Ketone amination

TA
IRED
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

PAM
TAM

β-amino deamination

PAM
TAM

Ene amination (fumaric acid)

EDDS lyase

α-amino amination (MAL)

MAL

α-amino deamination (MAL)

MAL

Thioesterification

Lipase
PGA
Amidase
CAR
ANL-AS

Nitrostyrene michael-type addition

4-OT

Hydantoinase ring open

Hydantoinase

Oxidation

Aldehyde oxidation

AlDH
XOR
ADH
AlOx

Alkene oxidation

P450
SMO

Amine oxidation

AmOx
IRED

Amino acid oxidation

AAD
AAO
AADH

Ethylbenzene oxidation

EBDH
P450

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO