Chemical Components in the PDB

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AFR : Summary

Code

AFR

One-letter code

X

Molecule name

alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride

Synonyms

2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE
alpha-D-threo-hexo-2,5-diulo-5,1-syl fluoride
D-threo-hexo-2,5-diulo-5,1-syl fluoride
threo-hexo-2,5-diulo-5,1-syl fluoride

Systematic names

ProgramVersionName
ACDLabs 12.01 alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride
OpenEye OEToolkits 1.9.2 (4S,5S,6S)-6-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-one

Formula

C6 H9 F O5

Formal charge

0

Molecular weight

180.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(O)C(O)C(F)(OC1)CO
SMILES CACTVS 3.385 OC[C]1(F)OCC(=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 C1C(=O)C(C(C(O1)(CO)F)O)O
Canonical SMILES CACTVS 3.385 OC[C@@]1(F)OCC(=O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 C1C(=O)[C@H]([C@@H]([C@](O1)(CO)F)O)O

IUPAC InChI

InChI=1S/C6H9FO5/c7-6(2-8)5(11)4(10)3(9)1-12-6/h4-5,8,10-11H,1-2H2/t4-,5+,6-/m1/s1

IUPAC InChI key

VCJAHEOIRFFLTQ-NGJCXOISSA-N
AFR

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-14

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned