Chemical Components in the PDB

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042 : Summary

Code

042

One-letter code

X

Molecule name

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

Synonyms

CA042
N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-THREONYL-L-ISOLEUCINE

Systematic names

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

Formula

C16 H26 N2 O8

Formal charge

0

Molecular weight

374.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(=O)OCC
SMILES CACTVS 3.341 CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)CC)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(C)C(C(=O)O)NC(=O)C(C(C)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)O)C(=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]([C@@H](C)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC

IUPAC InChI

InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1

IUPAC InChI key

QMPAEYUADYAXIX-XFVKVHEMSA-N
042

wwPDB Information

Atom count

52 (26 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

2020-05-26

Status

Released

Obsoleted

Not Assigned