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
AmDH
TA

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Amidase
Lipase
CAR
Adenylating Amidase
PGA

Amination (TPL)

TPL

Ketone amination

IRED
AmDH
TA

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

TAM
PAM

β-amino deamination

TAM
PAM

Ene amination (fumaric acid)

EDDS lyase

Oxidation

Aldehyde oxidation

ADH
XOR
AlDH
AlOx

Alkene oxidation

P450
SMO

Amine oxidation

AmOx

Amino acid oxidation

AADH
AAO
AAD

Ethylmethylbenzene oxidation

P450

Imine Oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO

Primary alcohol oxidation

AlOx
ADH
ADH(FAD)
KRED

Secondary alcohol oxidation

AlOx
ADH
ADH(FAD)
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

ERED
NTR