ILE

ISOLEUCINE

Created:	1999-07-08
Last modified:	2023-11-03

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38 entries where ILE is found as a standalone ligand14 entries where ILE is covalently linked to polymer or other heterogen groups 220,961 entries where ILE is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	2
Bond Count	21
Aromatic Bond Count	0

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Chemical Component Summary
Name	ISOLEUCINE
Systematic Name (OpenEye OEToolkits)	(2S,3S)-2-amino-3-methyl-pentanoic acid
Formula	C₆ H₁₃ N O₂
Molecular Weight	131.173
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)C(C)CC
SMILES	CACTVS	3.341	CC[CH](C)[CH](N)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCC(C)C(C(=O)O)N
Canonical SMILES	CACTVS	3.341	CC[C@H](C)[C@H](N)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](C)[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKey	InChI	1.03	AGPKZVBTJJNPAG-WHFBIAKZSA-N

Drug Info: DrugBank

DrugBank ID	DB00167
Name	Isoleucine
Groups	investigational nutraceutical
Description	An essential branched-chain aliphatic amino acid found in many proteins. It is an isomer of leucine. It is important in hemoglobin synthesis and regulation of blood sugar and energy levels.
Synonyms	Ile α-amino-β-methylvaleric acid 2-Amino-3-methylvaleric acid Isoleucine Isoleucina L-Isoleucine alpha-amino-beta-methylvaleric acid Isoleucinum (2S,3S)-2-Amino-3-methylpentanoic acid
Brand Names	Smofkabiven Peripheral 2.75% Travas. Amino Acid InJ.W.elecw.25%dex 8.5% Freamine III Aminosyn RF Injection 4.25% Travasol Amino Acid Injection Without Electrolytes In 25% Dextrose Aminosyn II Olimel 3.3% E Aminosyn II with Electrolytes in Dextrose with Calcium Vamin N Aminosyn 8.5% Injection With Electrolytes Clinimix Aminosyn Nutrineal Pd4 4.25% Amino Acid Injection Without Electrolytes In 20% Dextrose Quickmix Aminosyn II 7% With 50% Dextrose Primene 10% Quick Mix 2.5% Travasol Aa With Electrolytes With 25% Dextrose Injec ExoSCRT Derma Signal Kit SRLV Travasol Amino Acid Inj 8.5% Aminosyn II 7% M In 10% Dextrose(dual Chamber) Smofkabiven Electrolyte Free 4.25% Travasol Amino Acid Injection Without Electrlytes In 10% Dextrose 4.25% Travasol Amino Acid Injection With Electrolytes In 20% Dextrose Olimel 7.6% 4.25%trav. Amino Acid InJ.W.O.elect.5%dext. HepatAmine 2.75% Travasol Amino Acid Injection With Electrolytes In 5% Dextrose Quickmix Aminosyn II 8.5% With 50% Dextrose Aminosyn II and Dextrose Plenamine 5% Travasol Amino Acid Injection With Electrolytes In 20% Dextrose Clinimix 2.5% Travasol Aa Without Electrolytes In 10% Dextrose Injec 2.5% Travasol Amino Acid Injection With Electrolytes In 10% Dextrose Perikabiven 4.25% Travasol Amino Acid Injection Without Electrolytes In 20% Dextrose Aminosyn HF Aminosyn II In Dextrose Injection ExoSCRT Derma Signal SRLV Vial 2. Diluent Aminosyn 3.5% M Aminosyn II 8.5% M In 20% Dextrose (dual Chamber) 4.25% Travasol Amino Acid Injection With Electrolytes In 10% Dextrose Aminosyn II 8.5% Injection Primene 10%-liq IV ASCE plus Derma Signal Kit SRLV Clinimix E Clinisol 2.75%travasol Amino Acid InJ.W.eleC.W.5%dex. ExoSCRT Derma Signal SRLV Vial 1. Lyophilized RenAmin 2.5% Travasol Amino Acid Injection With Electrolytes In 10% Dextrose Clinimix Olimel 5.7% 2.5%travasol Amino Acid InJ.W.eleC.W.25%dex Olimel 7.6% E ASCE plus Derma Signal Kit SRLV S 4.25% Travasol Amino Acid Injection With Electrolytes In 25% Dextrose Travasol E BranchAmin 4.25% Travasol Amino Acid Injection With Electrolytes In 5% Dextrose Quickmix Vamin 18 Electrolyte-free NephrAmine Aminosyn-PF Olimel 5.7% E Premasol - sulfite-free (Amino Acid) 2.75% Travasol Amino Acid Injection With Electrolytes In 25% Dextrose Quickmix Aminosyn 10% W Electrolytes Aminosyn Sulfite Free 4.25% Travasol Amino Acid Injection With Electrolytes In 20% Dextrose Quickmix Aminosyn RF Aminosyn-PF 10% Aminosyn II in Dextrose Primene Novamine Aminosyn 5% Aminosyn 8.5% Periolimel 2.5% E Travasol Inj Without Electrolytes 8.5% Travasol Inj Without Electrolytes 5.5% Nephramine Liq IV Travasol Amino Acid Inj 5.5% 4.25%travasol Amino Acid InJ.W.elecw.5%dex. Travasol Renamin (amino Acids) Injection Smofkabiven Synthamin Olimel 4.4% 5% Travasol Amino Acid Injection Without Electrolytes In 25% Dextrose ProSol 4.25% Travasol Amino Acid Without Electrolytes In 5% Dextrose Quickmix Hepatasol Aminosyn-PF 7% ProcalAmine TrophAmine Aminosyn II 7% With 10% Dextrose Smofkabiven Extra Nitrogen Electrolyte Free FreAmine HBC Aminosyn II 5% Inj FreAmine III Aminosyn II 10% With Electrolytes 2.5% Travasol Amino Acid Injection Without Electrolytes In 10% Dextrose Quickmix Smofkabiven Extra Nitrogen 20% Prosol Bcaa 4% Inj Aminosyn II with Electrolytes Essepna Olimel 4.4% E 5% Travasol Amino Acid Injection Without Electrolytes In 20% Dextrose Aminosyn II 7% Injection Aminosyn 7% Kabiven
Indication	The branched-chain amino acids may have antihepatic encephalopathy activity in some. They may also have anticatabolic and antitardive dyskinesia activity.
Categories	Amino Acids Amino Acids, Branched-Chain Amino Acids, Essential Amino Acids, Peptides, and Proteins Dietary Supplements Proteinogenic Amino Acids Supplements
CAS number	73-32-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial	MEGLAVRLLRGSRLLRRNFLTCLSSWKIPPHVSKSSQSEALLNITNNGIH...	unknown
Branched-chain-amino-acid aminotransferase, cytosolic	MKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFG...	unknown
Branched-chain-amino-acid aminotransferase, mitochondrial	MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPG...	unknown
Isoleucine--tRNA ligase, cytoplasmic	MLQQVPENINFPAEEEKILEFWTEFNCFQECLKQSKHKPKFTFYDGPPFA...	unknown
Isoleucine--tRNA ligase, mitochondrial	MRWGLRPRGPGAAALATARSLWGTPRLPCSPGWQGATKRLLVRSVSGASN...	unknown
Monocarboxylate transporter 10	MVLSQEEPDSARGTSEAQPLGPAPTGAAPPPGPGPSDSPEAAVEKVEVEL...	unknown	inhibitor
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
PubChem	7043901, 6306
ChEMBL	CHEMBL1233584
ChEBI	CHEBI:17191, CHEBI:58045
CCDC/CSD	POXGAL, ICAPIL, DAILEU01, YUZTEU, YIGMOS, VUKQEZ, GUQKIO, LILEUC10, ZATMAM, RASZAQ, ZATMUG
COD	2102122