Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

DEO : Summary

Code

DEO

One-letter code

X

Molecule name

2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-4-(4'-ethoxybiphenyl-4-yl)-4-oxobutanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxo-butanoic acid

Formula

C28 H25 N O6

Formal charge

0

Molecular weight

471.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC(C(=O)O)CCN4C(=O)c3ccccc3C4=O
SMILES CACTVS 3.341 CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCOc1ccc(cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)O
Canonical SMILES CACTVS 3.341 CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O

IUPAC InChI

InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1

IUPAC InChI key

AQYSXARQCHHHLK-NRFANRHFSA-N
DEO

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned