Chemical Components in the PDB

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BDF : Summary

Code

BDF

One-letter code

X

Molecule name

beta-D-fructopyranose

Synonyms

beta-D-fructose
D-fructose
fructose

Systematic names

ProgramVersionName
ACDLabs 10.04 beta-D-fructopyranose
OpenEye OEToolkits 1.5.0 (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

Formula

C6 H12 O6

Formal charge

0

Molecular weight

180.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(O)(OCC(O)C1O)CO
SMILES CACTVS 3.341 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C(O1)(CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O

IUPAC InChI

InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

IUPAC InChI key

LKDRXBCSQODPBY-ARQDHWQXSA-N
BDF

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-01

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned