Chemical Components in the PDB

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76V : Summary

Code

76V

One-letter code

X

Molecule name

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

Synonyms

CA076
N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ISOLEUCINE

Systematic names

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

Formula

C18 H30 N2 O7

Formal charge

0

Molecular weight

386.44 Da

SMILES

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

IUPAC InChI

InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1

IUPAC InChI key

CFABOFMUPCWOPC-LHEWDLALSA-N
76V

wwPDB Information

Atom count

57 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-05

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned