Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 90 reactions described using 125 reaction SMARTS

C-X bond formation

Aldehyde amination

AmDH
TA
IRED

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

ANL-AS
Lipase
PGA
CAR
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

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

Oxidation

Aldehyde oxidation

XOR
AlOx
AlDH
ADH

Alkene oxidation

SMO
P450

Amine oxidation

AmOx

Amino acid oxidation

AADH
AAD
AAO

Ethylbenzene oxidation

EBDH
P450

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO

Primary alcohol oxidation

ADH(FAD)
KRED
AlOx
ADH

Secondary alcohol oxidation

ADH(FAD)
KRED
AlOx
ADH

Styrene oxide isomerisation

SOI

Sulfide oxidation (BVMO)

BVMO

Oxidative lactamization

ADH

Reduction

Aldehyde reduction

KRED
ADH

Keto acid reduction

AADH