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

IRED
TA
AmDH

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Amidase
Adenylating Amidase
CAR
Lipase
PGA

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

TAM
PAM

β-amino deamination

TAM
PAM

Ene amination (fumaric acid)

EDDS lyase

Oxidation

Aldehyde oxidation

AlDH
XOR
AlOx
ADH

Alkene oxidation

SMO
P450

Amine oxidation

AmOx

Amino acid oxidation

AADH
AAD
AAO

Ethylmethylbenzene oxidation

P450

Imine Oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO

Primary alcohol oxidation

ADH(FAD)
ADH
AlOx
KRED

Secondary alcohol oxidation

ADH(FAD)
ADH
AlOx
KRED

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