Chemical Components in the PDB

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F50 : Summary

Code

F50

One-letter code

X

Molecule name

ETHANEPEROXOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 ethaneperoxoic acid
OpenEye OEToolkits 1.5.0 ethaneperoxoic acid

Formula

C2 H4 O3

Formal charge

0

Molecular weight

76.051 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OO)C
SMILES CACTVS 3.341 CC(=O)OO
SMILES OpenEye OEToolkits 1.5.0 CC(=O)OO
Canonical SMILES CACTVS 3.341 CC(=O)OO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)OO

IUPAC InChI

InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3

IUPAC InChI key

KFSLWBXXFJQRDL-UHFFFAOYSA-N
F50

wwPDB Information

Atom count

9 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned