Chemical Components in the PDB

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K99 : Summary

Code

K99

One-letter code

X

Molecule name

(2R,3R,4R,5R,6S)-2,3-bis(fluoranyl)-4,5-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R,3R,4R,5R,6S)-2,3-difluoro-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Formula

C9 H14 F2 O8

Formal charge

0

Molecular weight

288.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC[CH](O)[CH](O)[CH]1O[C](F)([CH](F)[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 C(C(C(C1C(C(C(C(O1)(C(=O)O)F)F)O)O)O)O)O
Canonical SMILES CACTVS 3.352 OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@@](O1)(C(=O)O)F)F)O)O)O)O)O

IUPAC InChI

InChI=1S/C9H14F2O8/c10-7-5(16)4(15)6(3(14)2(13)1-12)19-9(7,11)8(17)18/h2-7,12-16H,1H2,(H,17,18)/t2-,3-,4-,5-,6+,7-,9-/m1/s1

IUPAC InChI key

KSUIKNBQJWNZMW-AWLRDIFTSA-N
K99

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-26

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned