Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4PA : Summary

Code

4PA

One-letter code

X

Molecule name

PROPYL ACETATE

Systematic names

ProgramVersionName
ACDLabs 10.04 propyl acetate
OpenEye OEToolkits 1.5.0 propyl ethanoate

Formula

C5 H10 O2

Formal charge

0

Molecular weight

102.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCCC)C
SMILES CACTVS 3.341 CCCOC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCOC(=O)C
Canonical SMILES CACTVS 3.341 CCCOC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCOC(=O)C

IUPAC InChI

InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

IUPAC InChI key

YKYONYBAUNKHLG-UHFFFAOYSA-N
4PA

wwPDB Information

Atom count

17 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned