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

AmDH
TA
IRED

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

CAR
Lipase
Amidase
PGA
ANL-AS
ATase

Amination (TPL)

TPL

Ketone amination

AmDH
TA
IRED

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

CAR
Lipase
Amidase
PGA
ANL-AS

Nitrostyrene michael-type addition

4-OT

Hydantoinase ring open

Hydantoinase

Oxidation

Aldehyde oxidation

AlOx
XOR
AlDH
ADH

Alkene oxidation

SMO
P450

Amine oxidation

AmOx
IRED

Amino acid oxidation

AAD
AAO
AADH

Ethylbenzene oxidation

P450
EBDH

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO