Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 102 reactions described using 155 reaction SMARTS

C-X bond formation

Aldehyde amination

TA
IRED
AmDH

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Amidase
ANL-AS
Lipase
ATase
CAR
PGA

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

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
ANL-AS
Lipase
CAR
PGA

Nitrostyrene michael-type addition

4-OT

Hydantoinase ring open

Hydantoinase

Oxidation

Aldehyde oxidation

XOR
AlOx
AlDH
ADH

Alkene oxidation

SMO
P450

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