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Biotin

AlkaPlorer ID: AK013295

Synonym: None

IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Structure

SMILES: O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

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InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

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InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Pastinaca sativa Pastinaca Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hordeum vulgare Hordeum Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Triticum aestivum Triticum Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Vaccinium vitis-idaea Vaccinium Ericaceae Ericales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Asparagus officinalis Asparagus Asparagaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lepidium sativum Lepidium Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Melanogrammus aeglefinus Melanogrammus Gadidae Gadiformes Actinopteri Chordata Metazoa Eukaryota
Glycine tomentella Glycine Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Trigonella grandiflora Trigonella Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Limanda limanda Limanda Pleuronectidae Pleuronectiformes Actinopteri Chordata Metazoa Eukaryota
Pisum sativum Pisum Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ribes uva-crispa Ribes Grossulariaceae Saxifragales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Artemisia cina Artemisia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bos taurus Bos Bovidae Artiodactyla Mammalia Chordata Metazoa Eukaryota
Spinacia oleracea Spinacia Chenopodiaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Haematococcus lacustris Haematococcus Haematococcaceae Chlamydomonadales Chlorophyceae Chlorophyta Viridiplantae Eukaryota
Ribes nigrum Ribes Grossulariaceae Saxifragales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cichorium intybus Cichorium Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Nephrops norvegicus Nephrops Nephropidae Decapoda Malacostraca Arthropoda Metazoa Eukaryota
Fagopyrum esculentum Fagopyrum Polygonaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Citrus reticulata Citrus Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lactuca sativa Lactuca Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dacrydium cupressinum Dacrydium Podocarpaceae Araucariales Pinopsida Streptophyta Viridiplantae Eukaryota
Hippoglossus hippoglossus Hippoglossus Pleuronectidae Pleuronectiformes Actinopteri Chordata Metazoa Eukaryota
Lepus timidus Lepus Leporidae Lagomorpha Mammalia Chordata Metazoa Eukaryota
Passiflora incarnata Passiflora Passifloraceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brassica napus Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lens culinaris Lens Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Nicotiana undulata Nicotiana Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cocos nucifera Cocos Arecaceae Arecales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brassica rapa Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Secale cereale Secale Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hypoxylon rubiginosum Hypoxylon Hypoxylaceae Xylariales Sordariomycetes Ascomycota Fungi Eukaryota
Vicia faba Vicia Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sesamum indicum Sesamum Pedaliaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Oryza sativa Oryza Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Petroselinum crispum Petroselinum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pyrus communis Pyrus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Allium ampeloprasum Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota
Daucus carota Daucus Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Malus pumila Malus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Allium schoenoprasum Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Phaseolus vulgaris Phaseolus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cucumis sativus Cucumis Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cucurbita maxima Cucurbita Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Anthriscus cerefolium Anthriscus Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Apium graveolens Apium Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota
Glycine max Glycine Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Persea americana Persea Lauraceae Laurales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Escherichia coli Escherichia Enterobacteriaceae Enterobacterales Gammaproteobacteria Pseudomonadota None Bacteria
Allium sativum Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sus scrofa Sus Suidae Artiodactyla Mammalia Chordata Metazoa Eukaryota
Zea mays Zea Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Belone belone Belone Belonidae Beloniformes Actinopteri Chordata Metazoa Eukaryota
Musa acuminata Musa Musaceae Zingiberales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brassica oleracea Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Juglans nigra Juglans Juglandaceae Fagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Agaricus bisporus Agaricus Agaricaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Uvaria calamistrata Uvaria Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tripolium pannonicum Tripolium Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus persica Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Senecio paludaffinis Senecio Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Microstomus kitt Microstomus Pleuronectidae Pleuronectiformes Actinopteri Chordata Metazoa Eukaryota
Ribes rubrum Ribes Grossulariaceae Saxifragales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Arachis hypogaea Arachis Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Citrus sinensis Citrus Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pterocladiella tenuis Pterocladiella Pterocladiaceae Gelidiales Florideophyceae Rhodophyta None Eukaryota
Avena sativa Avena Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Alstonia muelleriana Alstonia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Juglans regia Juglans Juglandaceae Fagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus armeniaca Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Citrus x paradisi Citrus Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sambucus nigra Sambucus Adoxaceae Dipsacales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Helianthus tuberosus Helianthus Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Anethum graveolens Anethum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Prunus dulcis Prunus Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bertholletia excelsa Bertholletia Lecythidaceae Ericales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ficus carica Ficus Moraceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Solanum tuberosum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 244.31600000000003

TPSA？: 78.43

MolLogP？: 0.7968000000000001

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cenchrus americanus Cenchrus americanus Activity 51.0 % 10.1016/j.cropro.2007.02.012
Cenchrus americanus Cenchrus americanus Activity 91.0 % 10.1016/j.cropro.2007.02.012
Cenchrus americanus Cenchrus americanus Activity nan None 10.1016/j.cropro.2007.02.012
Cricetulus griseus CHO-K1 Activity nan None 10.1016/j.bmc.2020.115423
Homo sapiens 5637 Inhibition nan % 10.1016/j.bmc.2020.115423
Homo sapiens Adenosine A1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Caco-2 Control 0.0 % 10.1021/jm00028a013
Homo sapiens Caco-2 Transport 0.0 pM min-1 (mg of protein)-1 10.1021/jm00028a013
Homo sapiens Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HEK293 EC50 2057.0 nM None
Homo sapiens HEK293 IC50 89251.0 nM None
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Insulin-degrading enzyme EC50 2373.0 nM None
Homo sapiens Insulin-degrading enzyme EC50 2526.0 nM None
Homo sapiens Kappa opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Lysine-specific demethylase 4A Potency 3.5 nM None
Homo sapiens Melanocortin receptor 3 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 IC50 3.73 nM None
Homo sapiens Receptor-type tyrosine-protein phosphatase beta Kis 2330.0 uM 10.1016/j.bmcl.2013.08.079
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens SK-BR-3 Activity nan None 10.1016/j.bmcl.2011.07.025
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 93.06 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 96.7 % 10.1124/mol.112.084152
Homo sapiens Thromboxane A2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vitamin D receptor Potency 89125.1 nM None
Influenza A virus Nonstructural protein 1 IC50 200.0 nM None
Mus musculus Eukaryotic initiation factor 4A-I Activity nan None 10.1016/j.bmcl.2015.12.045
Mus musculus Eukaryotic initiation factor 4A-II Activity nan None 10.1016/j.bmcl.2015.12.045
Rattus norvegicus Androgen Receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 Activity nan None 10.1016/s0014-5793(99)00152-0
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.87 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 30.16 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.23 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.22 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 30.7 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.02245 None 10.1101/2020.04.03.023846
Streptomyces avidinii Streptavidin Activity nan None 10.1016/j.bmcl.2012.09.088
Streptomyces avidinii Streptavidin Kd 1e-05 nM 10.1021/jm500325k
None ADMET Binding energy 20.5 kCal mol-1 10.1021/jm00378a021
None Hepatotoxicity DILI positive/negative 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
None Molecular identity unknown Activity nan None 10.1021/acs.jnatprod.5b00825
None NON-PROTEIN TARGET Ka 1e+16 M-1 10.1016/0960-894X(96)00106-0
None No relevant target Kd 6000.0 nM 10.1021/jm030650o
None No relevant target LogP 0.39 None 10.1016/j.ejmech.2007.05.007
None Unchecked Ac50 0.631 uM None
None Unchecked Ac50 2.818 uM None
None Unchecked AC50 631.0 nM None
None Unchecked AC50 2818.4 nM None
None Unchecked Activity nan None 10.1016/j.ejmech.2018.05.028
None Unchecked FC 1.12 None 10.1021/acs.jmedchem.1c02210
None Unchecked FC 1.18 None 10.1021/acs.jmedchem.1c02210
None Unchecked FC 1.45 None 10.1021/acs.jmedchem.1c02210
None Unchecked FC 1.55 None 10.1021/acs.jmedchem.1c02210
None Unchecked IC50 67588.0 nM None
None Unchecked Inhibition 100.0 % 10.1021/jm9014372
None Unchecked Ka 1000000000000000.0 /M 10.1016/j.bmcl.2010.09.109
None Unchecked Ka 1e+16 M-1 10.1016/0960-894X(96)00106-0
None Unchecked Potency 316.2 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000561 *NC(=O)[C@H](CCCCN)NC(*)=O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21>>*NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)NC(*)=O 6.3.4.10-RXN
AKRT000562 *NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)NC(*)=O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 MNXR135337
AKRT000638 *N[C@@H](CCCCN)C(*)=O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21>>*N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(*)=O 6.3.4.11-RXN
AKRT000639 *N[C@@H](CCCCN)C(*)=O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12>>*N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(*)=O BIOTINLIG-RXN
AKRT000642 *N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(*)=O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 MNXR184440
AKRT007043 CC1NC(=O)NC1CCCCCC(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 R01078
AKRT010124 CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12>>CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O enzymemap_91180
AKRT013009 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O.N[C@@H](CS)C(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 MNXR137472
AKRT013011 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 2.8.1.6-RXN
AKRT013012 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 MNXR132281
AKRT016833 NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 BIOTINIDASE-RXN
AKRT016834 NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76259
AKRT019287 N[C@@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 R01077
AKRT019288 N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O>>NCCCC[C@H](N)C(=O)O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 None
AKRT019289 N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 RXN-16474
AKRT019291 N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76250
AKRT020157 N[C@@H]1[C@H](CCCCC(=O)O)SC[C@@H]1N.O=C=O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_91087
AKRT020601 Nc1ccc(C(=O)O)c(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1>>Nc1ccc(C(=O)O)cc1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 None
AKRT020603 Nc1ccc(C(=O)O)c(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76253
AKRT020667 Nc1ccc2nc(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ccc2c1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76255
AKRT020668 Nc1ccc2ncccc2c1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12>>O=C(CCCC[C@@H]1SC[C@H]2N=C(O)NC21)Nc1ccc2ncccc2c1 MNXR131381
AKRT021933 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)O None
AKRT021934 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C1N[C@H]2CS[C@@H](CCCC(C(=O)O)C(=O)O)[C@H]2N1 None
AKRT021935 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O RXN0-7192
AKRT021936 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O R01074
AKRT022354 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(C(=O)O)cc1>>Nc1ccc(C(=O)O)cc1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 None
AKRT022355 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cccc(C(=O)O)c1>>Nc1cccc(C(=O)O)c1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 None
AKRT022356 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCc1cc(I)c(O)c(I)c1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76258
AKRT022358 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCc1ccc(O)c(I)c1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76257
AKRT022360 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc(C(=O)O)cc1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76253
AKRT022361 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76269
AKRT022362 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc2ncccc2c1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76255
AKRT022364 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1cccc(C(=O)O)c1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76252
AKRT022783 O=C(O)CCCCCC1NC(=O)NC1CS>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 RXN-17473
AKRT022785 O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21>>O=C([CoA])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 BIOTIN--COA-LIGASE-RXN
AKRT022786 O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12.O=C(O)O>>O=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)O enzymemap_91142
AKRT022787 O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12.O=C(O)O>>O=C1N[C@@H]2[C@H](CCCC(C(=O)O)C(=O)O)SC[C@@H]2N1 enzymemap_91142
AKRT022788 O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1=O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 RXN0-6277
AKRT022789 O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1=O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 R10127
AKRT022920 O=C(O)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76267
AKRT023606 O=C1N[C@@H]2[C@H](CCCCC(=O)C(Cc3ccc(O)cc3)N(I)I)SC[C@@H]2N1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76258
AKRT023607 O=C1N[C@@H]2[C@H](CCCCC(=O)N(I)CCc3ccc(O)cc3)SC[C@@H]2N1>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_76257
AKRT024940 [CoA].O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12>>O=C([CoA])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 enzymemap_89445