Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 91 reactions described using 126 reaction SMARTS

C-X bond formation

Aldehyde amination

AmDH
TA
IRED

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

PGA
CAR
Amidase
ANL-AS
Lipase

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

PAM
TAM

β-amino deamination

PAM
TAM

Ene amination (fumaric acid)

EDDS lyase

α-amino amination (MAL)

MAL

α-amino deamination (MAL)

MAL

Oxidation

Aldehyde oxidation

XOR
AlDH
AlOx
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

Oxidative de-aromatisation

FMO

Primary alcohol oxidation

ADH
KRED
AlOx
ADH(FAD)

Secondary alcohol oxidation

ADH
KRED
AlOx
ADH(FAD)

Styrene oxide isomerisation

SOI

Sulfide oxidation (BVMO)

BVMO

Oxidative lactamization

ADH