Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 89 reactions described using 123 reaction SMARTS

C-X bond formation

Aldehyde amination

AmDH
TA
IRED

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Lipase
Adenylating Amidase
CAR
PGA
Amidase

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

PAL
TAL

α-amino deamination

PAL
TAL

β-amino amination

PAM
TAM

β-amino deamination

PAM
TAM

Ene amination (fumaric acid)

EDDS lyase

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

KRED
AlOx
ADH
ADH(FAD)

Secondary alcohol oxidation

KRED
AlOx
ADH
ADH(FAD)

Styrene oxide isomerisation

SOI

Sulfide oxidation (BVMO)

BVMO

Oxidative lactamization

ADH

Reduction

Aldehyde reduction

ADH

Keto acid reduction

AADH

Carboxylic acid reduction

CAR

Ene reduction

NTR
ERED