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75V : Summary

Code

75V

One-letter code

X

Molecule name

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

Synonyms

CA075
N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]propanoic acid

Formula

C15 H24 N2 O7

Formal charge

0

Molecular weight

344.36 Da

SMILES

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

IUPAC InChI

InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1

IUPAC InChI key

FCCIQOJEDMDETP-QHZLYTNSSA-N
75V

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-06

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned