Reaction rules

Reaction rules for the transformations currently implemented in Retrobiocat.

Currently 109 reactions described using 164 reaction SMARTS

C-X bond formation

Aldehyde amination

IRED
TA
AmDH

Aldehyde nitrilation

AlOx

Aldoxime dehydration

Oxd

Amidation

Lipase
ANL-AS
PGA
CAR
ATase
Amidase

Amination (TPL)

TPL

Aminolysis

Lipase
ATase
PGA

Ketone amination

IRED
TA
AmDH

N-methylation

NMT

Phosphorylation

Kinase

Pictet Spengler

PSase

Primary amine deamination

TA
AmDH

Secondary amine deamination

TA
AmDH

Transamidation

Lipase
PGA

α-amino amination

AL

α-amino deamination

AL

β-amino amination

PAM
TAM

β-amino deamination

PAM
TAM

Ene amination (fumaric acid)

EDDS lyase

Alcoholysis

Lipase

α-amino amination (MAL)

MAL

α-amino deamination (MAL)

MAL

Thioesterification

Lipase
Amidase
ANL-AS
CAR
PGA

Nitrostyrene michael-type addition

4-OT

Hydantoinase ring open

Hydantoinase

Claisen-like condensation

AOS

Oxidation

Aldehyde oxidation

ADH
AlDH
AlOx
XOR

Alkene oxidation

SMO
P450

Amine oxidation

IRED
AmOx

Amino acid oxidation

AADH
AAO
AAD

Ethylbenzene oxidation

EBDH
P450

Imine oxidation

XOR

Ketone oxidation (BVMO)

BVMO

Oxidative de-aromatisation

FMO

Primary alcohol oxidation

AlOx
Laccase
ADH(FAD)
ADH
KRED

Secondary alcohol oxidation

AlOx
Laccase
ADH(FAD)
ADH
KRED

Styrene oxide isomerisation

SOI

Sulfide oxidation (BVMO)

BVMO

Oxidative lactamization

ADH

Secondary alcohol deracemization

AlOx

Aromatic N oxidation

SDIMO

Reduction

Aldehyde reduction

ADH
KRED

Keto acid reduction

AADH

Carboxylic acid reduction

CAR

Ene reduction

NTR
ERED

Imine reduction

IRED

Iminium reduction

IRED

Ketone reduction

ADH
KRED

Nitrile reduction

NIR

Nitro reduction

NTR

Hydroxylamine reduction

NTR

Conjugate reduction eneimine

IRED

C-C bond formation

Aldol reaction (1,3-dihydroxyacetone (OH))

Aldolase

Aldol reaction (1,3-dihydroxyacetone)

Aldolase

Aldol reaction (DERA)

Aldolase

Aldol reaction (pyruvate)

Aldolase

Aldol reaction (threonine aldolase)

Aldolase

C-methylation

CMT

Hydrocyanation

HNL

Nitroaldol reaction

HNL

TDL Carboligation (Ar Donor)

ThDL

TDL 1,4-addition

ThDL

TDL Carboligation (Ar Acceptor)

ThDL

Tryptophan Synthase

TrpS

Oxidative Ring Closure

BBE

C-acylation

ATase

Fries rearrangement

ATase

TDL Hydroxymethylation

ThDL

Hydrolysis

Amide hydrolysis (COOH)

PGA
Amidase

Amide hydrolysis (NH)

PGA
Amidase

Ene hydrolysis

Hydratase

Epoxide hydrolysis

EH

Ester hydrolysis (COOH)

Esterase
Lipase

Ester hydrolysis (OH)

Esterase
Lipase

Lactam hydrolysis

Amidase

Lactone hydrolysis

Esterase
Lipase

Limonene hydrolysis

Limonene Hydratase

Nitrile hydrolysis (CONH)

NHase

Nitrile hydrolysis (COOH)

NHase
NIT

Phosphate hydrolysis

Phosphatase

Chemical

Aza micheal addition

Chemical

Conjugate addition amine to enone

Chemical

Conjugate addition amine to enone 6 ring closure

Chemical

Hemiacetal closure

Chemical

Hemiacetal opening

Chemical

Imine Hydrolysis

Chemical

Imine formation

Chemical

Imine-enaminetautomerisation Fwd

Chemical

Imine-enaminetautomerisation Rev

Chemical

Iminium formation

Chemical

Intramolecular imine formation

Chemical

Intramolecular imine hydrolysis

Chemical

Intramolecular iminium formation

Chemical

Intramolecular iminium hydrolysis

Chemical

Lactam closure

Chemical

Lactone closure

Chemical

Keto–enol tautomerism rev

Chemical

Spontaneous ring close

Chemical

Knorr pyrrole reaction

Chemical

Misc biocatalysts

Decarboxylation

DC

PNP

PNP

Phosphate transfer

PPM

Aldehyde decarbonylation

ADC

Carboxylation

DC

Enzymatic Morita–Baylis–Hillman reaction

MBHase

Reductive Carbocyclization

ERED

Carbene N–H insertion

P450

Hydantoinase ring close

Hydantoinase

Cyclopropanation of Styrenes

CT

Reverse hydrolysis

Esterification

Esterase
Lipase