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value | REACTANTS stringlengths 24 350 | EC_NUMBER stringlengths 7 10 | SUPPORTING_INFORMATION stringlengths 259 1.02k | SPECIFIC_INSTRUCTIONS stringlengths 44 361 ⌀ | Answer stringlengths 15 244 | Domain stringclasses 1
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values | Type stringclasses 1
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You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | CC(C)(CO)C(=O)C(=O)[O-].NC(=O)C1=CN([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](OP(=O)(O)O)[C@H]3O)[C@H](O)[C@@H]2O)C=CC1.[H+] | 1.1.1.86 | Accepted name: ketol-acid reductoisomerase (NADP+)
Reaction: (2R)-2,3-dihydroxy-3-methylbutanoate + NADP+ = (2S)-2-hydroxy-2-methyl-3-oxobutanoate + NADPH + H+
Other name(s): dihydroxyisovalerate dehydrogenase (isomerizing); acetohydroxy acid isomeroreductase; ketol acid reductoisomerase; _-keto-_-hydroxylacyl reductoi... | only predict the transformed product of CC(C)(CO)C(=O)C(=O)[O-] in a correct protonation state at the physiological condition. | CC(C)(CO)C(O)C(=O)[O-] | Biology | easy | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC1/1/1/86.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-].O=C(O)[C@@H]1CCN1 | 2.3.1.271 | Accepted name: L-glutamate 5-semialdehyde N-acetyltransferase
Reaction: acetyl-CoA + L-glutamate 5-semialdehyde = CoA + N-acetyl-L-glutamate 5-semialdehyde
Other name(s): MPR1 (gene name); MPR2 (gene name)
Systematic name: acetyl-CoA:L-glutamate-5-semialdehyde N-acetyltransferase
Comments: The enzyme, characterized fro... | only predict the transformed product of O=C(O)[C@@H]1CCN1 in a correct protonation state at the physiological condition. | CC(=O)N1CC[C@H]1C(=O)[O-] | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC2/3/1/271.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | O.OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)OC(O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 3.2.1.1 | Accepted name: α-amylase
Reaction: Endohydrolysis of (1→4)-α-D-glucosidic linkages in polysaccharides containing three or more (1→4)-α-linked D-glucose units
Other name(s): glycogenase; α-amylase; endoamylase; Taka-amylase A; 1,4-α-D-glucan glucanohydrolase
Systematic name: 4-α-D-glucan glucanohydrolase
Comments: Acts ... | only predict transformed product of OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)OC(O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O. | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC3/2/1/1.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | C[C@H](O)CC(=O)C(=O)[O-] | 4.1.3.39 | Accepted name: 4-hydroxy-2-oxovalerate aldolase
Reaction: (S)-4-hydroxy-2-oxopentanoate = acetaldehyde + pyruvate
Other name(s): 4-hydroxy-2-ketovalerate aldolase; HOA; DmpG; 4-hydroxy-2-oxovalerate pyruvate-lyase; 4-hydroxy-2-oxopentanoate pyruvate-lyase; BphI; 4-hydroxy-2-oxopentanoate pyruvate-lyase (acetaldehyde-fo... | only predict the largest transformed product | CC(=O)C(=O)[O-] | Biology | easy | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC4/1/3/39.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)CO | 4.1.1.34 | Accepted name: dehydro-L-gulonate decarboxylase
Reaction: 3-dehydro-L-gulonate = L-xylulose + CO2
Other name(s): keto-L-gulonate decarboxylase; 3-keto-L-gulonate decarboxylase; 3-dehydro-L-gulonate carboxy-lyase
Systematic name: 3-dehydro-L-gulonate carboxy-lyase (L-xylulose-forming) | only predict the largest transformed product | OCC1(O)OC[C@H](O)[C@H]1O | Biology | easy | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC4/1/1/34.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C | 5.3.99.9 | Accepted name: neoxanthin synthase
Reaction: violaxanthin = neoxanthin
Other name(s): NSY
Systematic name: violaxanthin-neoxanthin isomerase (epoxide-opening)
Comments: The opening of the epoxide ring of violaxanthin generates a chiral allene. Neoxanthin is a precursor of the plant hormone abscisic acid and the last pr... | null | C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC5/3/99/9.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | C[C@]12CC[C@H]3[C@@H](CC=C4CC(O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 5.3.3.1 | Accepted name: steroid Δ-isomerase
Reaction: A 3-oxo-Δ5-steroid = a 3-oxo-Δ4-steroid
Other name(s): hydroxysteroid isomerase; steroid isomerase; Δ5-ketosteroid isomerase; Δ5(or Δ4)-3-keto steroid isomerase; Δ5-steroid isomerase; 3-oxosteroid isomerase; Δ5-3-keto steroid isomerase; Δ5-3-oxosteroid isomerase
Systematic n... | only predict transformed product of C[C@]12CC[C@H]3[C@@H](CC=C4CC(O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC5/3/3/1.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1.[NH3... | 6.3.2.34 | Accepted name: coenzyme F420-1:γ-L-glutamate ligase
Reaction: GTP + coenzyme F420-1 + L-glutamate = GDP + phosphate + coenzyme γ-F420-2
Other name(s): F420:γ-glutamyl ligase; CofE-AF; MJ0768; CofE
Systematic name: L-glutamate:coenzyme F420-1 ligase (GDP-forming)
Comments: This protein catalyses the successive addition ... | only predict the transformed product of C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-] and [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] in a correct protonat... | C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[n-]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-] | Biology | hard | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC6/3/2/34.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | C=C(C)[C@H]1CC=C(C)CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.O=O.[H+] | 1.14.14.53 | Accepted name: (R)-limonene 6-monooxygenase
Reaction: (R)-limonene + [reduced NADPH-hemoprotein reductase] + O2 = (+)-trans-carveol + [oxidized NADPH-hemoprotein reductase] + H2O
Other name(s): (+)-limonene-6-hydroxylase; (+)-limonene 6-monooxygenase
Systematic name: (R)-limonene,[reduced NADPH-hemoprotein reductase]:o... | only predict the transformed product of C=C(C)[C@H]1CC=C(C)CC1 | C=C(C)[C@H]1CC=C(C)[C@H](O)C1 | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC1/14/14/53.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | CC(C)=CCOP(=O)(O)OP(=O)(O)O.Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 | 2.5.1.80 | Accepted name: 7-dimethylallyltryptophan synthase
Reaction: dimethylallyl diphosphate + L-tryptophan = diphosphate + 7-(3-methylbut-2-enyl)-L-tryptophan
Other name(s): 7-DMATS
Systematic name: dimethylallyl-diphosphate:L-tryptophan 7-dimethylallyltransferase
Comments: This enzyme is more flexible towards the aromatic s... | only predict the transformed product of Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 | CC(C)=CCc1cc(C)cc2c(CC(N)C(=O)O)c[nH]c12 | Biology | hard | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC2/5/1/80.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | C[C@@H]1Nc2nc(N)[nH]c(=O)c2N[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1.C[Co+2] | 2.1.1.245 | Accepted name: 5-methyltetrahydrosarcinapterin:corrinoid-iron-sulfur protein Co-methyltransferase
Reaction: a [methyl-Co(III) corrinoid Fe-S protein] + tetrahydrosarcinapterin = a [Co(I) corrinoid Fe-S protein] + 5-methyltetrahydrosarcinapterin
Other name(s): cdhD (gene name); cdhE (gene name)
Systematic name: 5-methyl... | only predict the transformed product of C[C@@H]1Nc2nc(N)[nH]c(=O)c2N[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1 in a correct protonation state at the physiological condition. | C[C@@H]1Nc2nc(N)[nH]c(=O)c2N(C)[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1 | Biology | hard | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC2/1/1/245.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O | 2.3.1.167 | Accepted name: 10-deacetylbaccatin III 10-O-acetyltransferase
Reaction: acetyl-CoA + 10-deacetylbaccatin III = CoA + baccatin III
Systematic name: acetyl-CoA:taxan-10β-ol O-acetyltransferase
Comments: The enzyme will not acylate the hydroxy group at 1β, 7β or 13α of 10-deacetyl baccatin III, or at 5α of taxa-4(20),11-d... | only predict the transformed product of CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C | Biology | hard | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC2/3/1/167.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1.O | 3.5.4.39 | Accepted name: GTP cyclohydrolase IV
Reaction: GTP + H2O = 7,8-dihydroneopterin 2',3'-cyclic phosphate + formate + diphosphate
Other name(s): MptA; GTP cyclohydrolase MptA
Systematic name: GTP 7,8-8,9-dihydrolase (cyclizing, formate-releasing, diphosphate-releasing)
Comments: Requires Fe2+. A zinc protein. The enzyme i... | only predict the largest transformed product | Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)([O-])O1)CN2 | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC3/5/4/39.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-] | 4.2.3.42 | Accepted name: aphidicolan-16β-ol synthase
Reaction: 9α-copalyl diphosphate + H2O = aphidicolan-16β-ol + diphosphate
Other name(s): PbACS
Systematic name: 9α-copalyl-diphosphate diphosphate-lyase (aphidicolan-16β-ol-forming)
Comment: This is a bifunctional enzyme which also has EC 5.5.1.14 syn-copalyl diphosphate synth... | only predict the largest transformed product | CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]12CC[C@@]3(C)O | Biology | hard | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC4/2/3/42.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] | 4.3.1.3 | Accepted name: histidine ammonia-lyase
Reaction: L-histidine = urocanate + NH3
Other name(s): histidase; histidinase; histidine α-deaminase; L-histidine ammonia-lyase
Systematic name: L-histidine ammonia-lyase (urocanate-forming)
Comments: This enzyme is a member of the aromatic amino acid lyase family, other members o... | only predict the largest transformed product in a correct protonation state at the physiological condition. | O=C([O-])/C=C/c1c[nH]cn1 | Biology | easy | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC4/3/1/3.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | O=CC(O)C(O)C(O)CC(=O)[O-] | 5.3.1.30 | Accepted name: 5-deoxy-glucuronate isomerase
Reaction: 5-deoxy-D-glucuronate = 5-dehydro-2-deoxy-D-gluconate
Other name(s): 5DG isomerase; IolB
Systematic name: 5-deoxy-D-glucuronate aldose-ketose-isomerase
Comments: The enzyme, found in the bacterium Bacillus subtilis, is part of a myo-inositol degradation pathway lea... | predict the transformed product in a correct protonation state at the physiological condition. | O=C([O-])CC(O)C(O)C(=O)CO | Biology | easy | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC5/3/1/30.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | CC(C)=CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-] | 5.5.1.8 | Accepted name: (+)-bornyl diphosphate synthase
Reaction: geranyl diphosphate = (+)-bornyl diphosphate
Other name(s): bornyl pyrophosphate synthase (ambiguous); bornyl pyrophosphate synthetase (ambiguous); (+)-bornylpyrophosphate cyclase; geranyl-diphosphate cyclase (ambiguous); (+)-bornyl-diphosphate lyase (decyclizing... | predict the transformed product in a correct protonation state at the physiological condition. | CC1(C)C2CCC1(C)[C@@H](OP(=O)([O-])OP(=O)([O-])[O-])C2 | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC5/5/1/8.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(C)C(O)C(O)C3O)O2)c(=O)[nH]c1=O | 5.4.99.59 | Accepted name: dTDP-fucopyranose mutase
Reaction: dTDP-α-D-fucopyranose = dTDP-β-D-fucofuranose
Other name(s): Fcf2
Systematic name: dTDP-α-D-fucopyranose furanomutase
Comments: The enzyme is involved in the biosynthesis of the Escherichia coli O52 O antigen. | predict the transformed product in a correct protonation state at the physiological condition. | Cc1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OC3OC(C(C)O)C(O)C3O)O2)c(=O)[nH]c1=O | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC5/4/99/59.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O.C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O | 2.1.1.276 | Accepted name: gibberellin A4 carboxyl methyltransferase
Reaction: S-adenosyl-L-methionine + gibberellin A4 = S-adenosyl-L-homocysteine + methyl gibberellin A4
Other name(s): GAMT2; gibberellin A4 O-methyltransferase
Systematic name: S-adenosyl-L-methionine:gibberellin A4 O-methyltransferase
Comments: The enzyme also m... | predict the transformed product of C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O | C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)OC | Biology | easy | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC2/1/1/276.html |
You are an expert biochemist specializing in enzymatic reaction prediction. Your task is to predict the product of an enzymatic reaction given the reactants, enzyme EC number, and supporting information.
Given Information:
- Reactants (SMILES): {{REACTANTS}}
- EC Number: {{EC_NUMBER}}
- Supporting Information: {{SUPPO... | CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-].C[N+](C)(C)C[C@H](O)CC(=O)[O-] | 2.3.1.137 | Accepted name: carnitine O-octanoyltransferase
Reaction: octanoyl-CoA + L-carnitine = CoA + L-octanoylcarnitine
Other name(s): medium-chain/long-chain carnitine acyltransferase; carnitine medium-chain acyltransferase; easily solubilized mitochondrial carnitine palmitoyltransferase; overt mitochondrial carnitine palmito... | predict the transformed product of C[N+](C)(C)C[C@H](O)CC(=O)[O-] in a correct protonation state at the physiological condition. | CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C | Biology | medium | Advance Reasoning | Enzymatic reaction prediction | Reaction from ECREACT 1.0 dataset (https://github.com/rxn4chemistry/biocatalysis-model?tab=readme-ov-file#ecreact), supporting information from https://iubmb.qmul.ac.uk/enzyme/EC2/3/1/137.html |
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Check out the documentation for more information.
Enzymatic Reaction Prediction Dataset
This dataset is part of the Deep Principle Bench collection.
Files
enzymatic_reaction_prediction.csv: Main dataset file
Usage
import pandas as pd
from datasets import load_dataset
# Load the dataset
dataset = load_dataset("yhqu/enzymatic_reaction_prediction")
# Or load directly as pandas DataFrame
df = pd.read_csv("hf://datasets/yhqu/enzymatic_reaction_prediction/enzymatic_reaction_prediction.csv")
Citation
Please cite this work if you use this dataset in your research.
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