Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 94 reactions described using 138 reaction SMARTS

C-X bond formation

Aldehyde amination

AmDH
IRED
TA

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Amidase
PGA
ANL-AS
Lipase
CAR
ATase

Amination (TPL)

TPL

Ketone amination

AmDH
IRED
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

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
PGA
ANL-AS
Lipase
CAR

Oxidation

Aldehyde oxidation

XOR
ADH
AlOx
AlDH

Alkene oxidation

P450
SMO

Amine oxidation

IRED
AmOx

Amino acid oxidation

AAD
AAO
AADH

Ethylbenzene oxidation

EBDH
P450

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO