Chemical Components in the PDB

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OEU : Summary

Code

OEU

One-letter code

X

Molecule name

N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide
OpenEye OEToolkits 1.7.2 (2S,3R)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]-2-[3-(2-methylphenyl)propanoylamino]-3-oxidanyl-butanamide

Formula

C31 H36 Cl N3 O4

Formal charge

0

Molecular weight

550.088 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1CNC(=O)C(NC(=O)C(NC(=O)CCc2ccccc2C)C(O)C)CCc3ccccc3
SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)CCc1ccccc1C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1CCC(=O)NC(C(C)O)C(=O)NC(CCc2ccccc2)C(=O)NCc3ccccc3Cl
Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)CCc1ccccc1C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl

IUPAC InChI

InChI=1S/C31H36ClN3O4/c1-21-10-6-7-13-24(21)17-19-28(37)35-29(22(2)36)31(39)34-27(18-16-23-11-4-3-5-12-23)30(38)33-20-25-14-8-9-15-26(25)32/h3-15,22,27,29,36H,16-20H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t22-,27+,29+/m1/s1

IUPAC InChI key

PBDVPZRRBJJONI-RVBRUHEGSA-N

Has sub-components

 02Q , HPE , 02R
OEU

wwPDB Information

Atom count

75 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-17

Last modified at

2011-07-15

Status

Released

Obsoleted

Not Assigned