Chemical Components in the PDB

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0ED : Summary

Code

0ED

One-letter code

X

Molecule name

N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenyl-propan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-4-phenylmethoxycarbonylamino-butanoic acid

Formula

C33 H47 N5 O7

Formal charge

0

Molecular weight

625.756 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(C(=O)NC(C(=O)NCCN1CCOCC1)Cc2ccccc2)CC(C)C)CCNC(=O)OCc3ccccc3
SMILES CACTVS 3.341 CC(C)C[CH](N[CH](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccccc2)C(=O)NCCN3CCOCC3
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](N[C@@H](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN3CCOCC3

IUPAC InChI

InChI=1S/C33H47N5O7/c1-24(2)21-28(36-27(32(41)42)13-14-35-33(43)45-23-26-11-7-4-8-12-26)31(40)37-29(22-25-9-5-3-6-10-25)30(39)34-15-16-38-17-19-44-20-18-38/h3-12,24,27-29,36H,13-23H2,1-2H3,(H,34,39)(H,35,43)(H,37,40)(H,41,42)/t27-,28+,29+/m1/s1

IUPAC InChI key

XQSMAYNMHYYWCR-ULNSLHSMSA-N

Has sub-components

PHQ , ABU , LEU , PHE , EMR
0ED

wwPDB Information

Atom count

92 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-12

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned