Chemical Components in the PDB

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FFX : Summary

Code

FFX

One-letter code

X

Molecule name

(2R,3S,5R,6S)-2,6-DIFLUOROOXANE-3,4,5-TRIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S,4s,5R,6S)-2,6-difluorotetrahydro-2H-pyran-3,4,5-triol (non-preferred name)
OpenEye OEToolkits 1.6.1 (2R,3S,5R,6S)-2,6-difluorooxane-3,4,5-triol

Formula

C5 H8 F2 O4

Formal charge

0

Molecular weight

170.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC1OC(F)C(O)C(O)C1O
SMILES CACTVS 3.352 O[CH]1[CH](O)[CH](F)O[CH](F)[CH]1O
SMILES OpenEye OEToolkits 1.6.1 C1(C(C(OC(C1O)F)F)O)O
Canonical SMILES CACTVS 3.352 O[C@@H]1[C@@H](O)[C@H](F)O[C@H](F)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.6.1 C1([C@H]([C@@H](O[C@@H]([C@H]1O)F)F)O)O

IUPAC InChI

InChI=1S/C5H8F2O4/c6-4-2(9)1(8)3(10)5(7)11-4/h1-5,8-10H/t1-,2-,3+,4-,5+

IUPAC InChI key

QCYATGUEQPTSRF-IYJRPRHRSA-N
FFX

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned