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59A : Summary

Code

59A

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucine
OpenEye OEToolkits 1.5.0 (2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-methyl-pentanoic acid

Formula

C12 H19 N O6

Formal charge

0

Molecular weight

273.282 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

MZJYLQZZISBOTF-JBDRJPRFSA-N
59A

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-04

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned