Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PPI : Summary

Code

PPI

One-letter code

X

Molecule name

PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 propanoic acid
OpenEye OEToolkits 1.5.0 propanoic acid

Formula

C3 H6 O2

Formal charge

0

Molecular weight

74.079 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

IUPAC InChI key

XBDQKXXYIPTUBI-UHFFFAOYSA-N
PPI

wwPDB Information

Atom count

11 (5 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

2023-11-03

Status

Released

Obsoleted

Not Assigned