Chemical Components in the PDB

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E4L : Summary

Code

E4L

One-letter code

X

Molecule name

ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate

Synonyms

ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate

Formula

C18 H26 O5

Formal charge

0

Molecular weight

322.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC(=O)c1c(cc(cc1O)O)CC(=O)OCC
Canonical SMILES CACTVS 3.385 CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC(=O)c1c(cc(cc1O)O)CC(=O)OCC

IUPAC InChI

InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3

IUPAC InChI key

UVVWQQKSNZLUQA-UHFFFAOYSA-N
E4L

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-10

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned