Chemical Components in the PDB

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SDD : Summary

Code

SDD

One-letter code

X

Molecule name

D-sorbose

Systematic names

ProgramVersionName
ACDLabs 12.01 D-sorbose
OpenEye OEToolkits 1.7.6 (3R,4S,5R)-1,3,4,5,6-pentakis(oxidanyl)hexan-2-one

Formula

C6 H12 O6

Formal charge

0

Molecular weight

180.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(O)C(O)C(O)CO)CO
SMILES CACTVS 3.370 OC[CH](O)[CH](O)[CH](O)C(=O)CO
SMILES OpenEye OEToolkits 1.7.6 C(C(C(C(C(=O)CO)O)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O

IUPAC InChI

InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1

IUPAC InChI key

BJHIKXHVCXFQLS-PYWDMBMJSA-N
SDD

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

2012-02-11

Last modified at

2020-06-24

Status

Released

Obsoleted

Not Assigned