Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SSH : Summary

Code

SSH

One-letter code

X

Molecule name

3-DEOXY-D-ARABINO-HEXONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-deoxy-D-arabino-hexonic acid
OpenEye OEToolkits 1.5.0 (2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid

Formula

C6 H12 O6

Formal charge

0

Molecular weight

180.156 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1

IUPAC InChI key

YGMNHEPVTNXLLS-VAYJURFESA-N
SSH

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned