Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 93 reactions described using 137 reaction SMARTS

C-X bond formation

Aldehyde amination

TA
AmDH
IRED

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

ANL-AS
ATase
CAR
PGA
Amidase
Lipase

Amination (TPL)

TPL

Ketone amination

TA
AmDH
IRED

N-methylation

NMT

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

ANL-AS
CAR
PGA
Amidase
Lipase

Oxidation

Aldehyde oxidation

ADH
XOR
AlOx
AlDH

Alkene oxidation

P450
SMO

Amine oxidation

IRED
AmOx

Amino acid oxidation

AADH
AAO
AAD

Ethylbenzene oxidation

EBDH
P450

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO