Chemical Components in the PDB

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EEE : Summary

Code

EEE

One-letter code

X

Molecule name

ETHYL ACETATE

Systematic names

ProgramVersionName
ACDLabs 11.02 ethyl acetate
OpenEye OEToolkits 1.6.1 ethyl ethanoate

Formula

C4 H8 O2

Formal charge

0

Molecular weight

88.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(OCC)C
SMILES CACTVS 3.352 CCOC(C)=O
SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)C
Canonical SMILES CACTVS 3.352 CCOC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)C

IUPAC InChI

InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

IUPAC InChI key

XEKOWRVHYACXOJ-UHFFFAOYSA-N
EEE

wwPDB Information

Atom count

14 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned