Chemical Components in the PDB

pdbe.org/chem
spacer

2HA : Summary

Code

2HA

One-letter code

X

Molecule name

DIHYDROXYACETONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3-dihydroxypropan-2-one
OpenEye OEToolkits 1.5.0 1,3-dihydroxypropan-2-one

Formula

C3 H6 O3

Formal charge

0

Molecular weight

90.078 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CO)CO
SMILES CACTVS 3.341 OCC(=O)CO
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)CO)O
Canonical SMILES CACTVS 3.341 OCC(=O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)CO)O

IUPAC InChI

InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

IUPAC InChI key

RXKJFZQQPQGTFL-UHFFFAOYSA-N
2HA

wwPDB Information

Atom count

12 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned