Chemical Components in the PDB

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IDF : Summary

Code

IDF

One-letter code

X

Molecule name

5-fluoro-alpha-L-idopyranosyluronic acid fluoride

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S,4R,5R,6S)-2,6-difluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.7.6 (2S,3S,4R,5R,6S)-2,6-bis(fluoranyl)-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Formula

C6 H8 F2 O6

Formal charge

0

Molecular weight

214.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1OC(F)(C(=O)O)C(O)C(O)C1O
SMILES CACTVS 3.370 O[CH]1[CH](F)O[C](F)([CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1(C(C(OC(C1O)(C(=O)O)F)F)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1[C@H](F)O[C@](F)([C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [C@H]1([C@H]([C@@H](O[C@]([C@H]1O)(C(=O)O)F)F)O)O

IUPAC InChI

InChI=1S/C6H8F2O6/c7-4-2(10)1(9)3(11)6(8,14-4)5(12)13/h1-4,9-11H,(H,12,13)/t1-,2-,3+,4-,6-/m1/s1

IUPAC InChI key

NQKZMBDISJYOPD-ORELYVPDSA-N
IDF

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-07

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned