Chemical Components in the PDB

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0WK : Summary

Code

0WK

One-letter code

X

Molecule name

1,5-anhydro-6-O-phosphono-D-glucitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,5-anhydro-6-O-phosphono-D-glucitol
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

Formula

C6 H13 O8 P

Formal charge

0

Molecular weight

244.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC1OCC(O)C(O)C1O
SMILES CACTVS 3.370 O[CH]1CO[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(C(C(O1)COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C6H13O8P/c7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+,6+/m0/s1

IUPAC InChI key

KAJAXXUCVJFKFM-SLPGGIOYSA-N
0WK

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-24

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned