Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 90 reactions described using 124 reaction SMARTS

C-X bond formation

Aldehyde amination

IRED
TA
AmDH

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

CAR
Lipase
PGA
Amidase
ANL-AS

Amination (TPL)

TPL

Ketone amination

IRED
TA
AmDH

N-methylation

NMT

Phosphorylation

Kinase

Pictet Spengler

PSase

Primary amine deamination

TA
AmDH

Secondary amine deamination

TA
AmDH

α-amino amination

PAL
TAL

α-amino deamination

PAL
TAL

β-amino amination

PAM
TAM

β-amino deamination

PAM
TAM

Ene amination (fumaric acid)

EDDS lyase

α-amino amination (MAL)

MAL

Oxidation

Aldehyde oxidation

AlOx
AlDH
ADH
XOR

Alkene oxidation

SMO
P450

Amine oxidation

AmOx

Amino acid oxidation

AAO
AADH
AAD

Ethylmethylbenzene oxidation

P450

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO

Primary alcohol oxidation

AlOx
ADH
KRED
ADH(FAD)

Secondary alcohol oxidation

AlOx
ADH
KRED
ADH(FAD)

Styrene oxide isomerisation

SOI

Sulfide oxidation (BVMO)

BVMO

Oxidative lactamization

ADH

Reduction

Aldehyde reduction

ADH
KRED

Keto acid reduction

AADH