Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDO : Summary

Code

PDO

One-letter code

X

Molecule name

1,3-PROPANDIOL

Systematic names

ProgramVersionName
ACDLabs 11.02 propane-1,3-diol
OpenEye OEToolkits 1.6.1 propane-1,3-diol

Formula

C3 H8 O2

Formal charge

0

Molecular weight

76.094 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 OCCCO
SMILES CACTVS 3.352 OCCCO
SMILES OpenEye OEToolkits 1.7.0 C(CO)CO
Canonical SMILES CACTVS 3.352 OCCCO
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CO)CO

IUPAC InChI

InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

IUPAC InChI key

YPFDHNVEDLHUCE-UHFFFAOYSA-N

Is part of

0ZW
PDO

wwPDB Information

Atom count

13 (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

2011-06-04

Status

Released

Obsoleted

Not Assigned