Chemical Components in the PDB

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EP2 : Summary

Code

EP2

One-letter code

X

Molecule name

methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-L-leucylglycylglycinate

Synonyms

NS-134

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl N-{[(2S,3S)-3-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]carbamoyl}oxiran-2-yl]carbonyl}-L-leucylglycylglycinate
OpenEye OEToolkits 1.5.0 (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamoyl]oxiran-2-yl]carbonylamino]-4-methyl-pentanoyl]pyrrolidine-2-carboxylic acid

Formula

C26 H41 N5 O10

Formal charge

0

Molecular weight

583.631 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)N1C(C(=O)O)CCC1)CC(C)C)C2OC2C(=O)NC(C(=O)NCC(=O)NCC(=O)OC)CC(C)C
SMILES CACTVS 3.341 COC(=O)CNC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH]1O[CH]1C(=O)N[CH](CC(C)C)C(=O)N2CCC[CH]2C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)NCC(=O)NCC(=O)OC)NC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)O
Canonical SMILES CACTVS 3.341 COC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O)OC)NC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O

IUPAC InChI

InChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)/t15-,16-,17-,20-,21-/m0/s1

IUPAC InChI key

LLLKOFOBLVPXQZ-RNEDXHKXSA-N

Has sub-components

MEU , GLY , LEU , EPO , PRO
EP2

wwPDB Information

Atom count

82 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned