59A

N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE

Created:	2006-01-04
Last modified:	2024-09-27

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1 entries where 59A is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	4
Bond Count	38
Aromatic Bond Count	0

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Chemical Component Summary
Name	N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE
Synonyms	CA059; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCINE
Systematic Name (OpenEye OEToolkits)	(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-methyl-pentanoic acid
Formula	C₁₂ H₁₉ N O₆
Molecular Weight	273.282
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)O)C(C)CC)C1OC1C(=O)OCC
SMILES	CACTVS	3.341	CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCC(C)C(C(=O)O)NC(=O)C1C(O1)C(=O)OCC
Canonical SMILES	CACTVS	3.341	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC
InChI	InChI	1.03	InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1
InChIKey	InChI	1.03	MZJYLQZZISBOTF-JBDRJPRFSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07160
Name	N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE
Groups	experimental
Synonyms	N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Cathepsin B	MWQLWASLCCLLVLANARSRPSFHPLSDELVNYVNKRNTTWQAGHNFYNV...	unknown

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