Chemical Components in the PDB

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PGO : Summary

Code

PGO

One-letter code

X

Molecule name

S-1,2-PROPANEDIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-propane-1,2-diol
OpenEye OEToolkits 1.5.0 (2S)-propane-1,2-diol

Formula

C3 H8 O2

Formal charge

0

Molecular weight

76.094 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC(O)C
SMILES CACTVS 3.341 C[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 CC(CO)O
Canonical SMILES CACTVS 3.341 C[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](CO)O

IUPAC InChI

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

IUPAC InChI key

DNIAPMSPPWPWGF-VKHMYHEASA-N
PGO

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