Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 100 reactions described using 150 reaction SMARTS

C-X bond formation

Aldehyde amination

TA
AmDH
IRED

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Lipase
PGA
ANL-AS
Amidase
ATase
CAR

Amination (TPL)

TPL

Ketone amination

TA
AmDH
IRED

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

Lipase
PGA
ANL-AS
Amidase
CAR

Nitrostyrene michael-type addition

4-OT

Hydantoinase ring open

Hydantoinase

Oxidation

Aldehyde oxidation

AlDH
AlOx
ADH
XOR

Alkene oxidation

SMO
P450

Amine oxidation

AmOx
IRED

Amino acid oxidation

AADH
AAD
AAO

Ethylbenzene oxidation

EBDH
P450

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO