Chemical Components in the PDB

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945 : Summary

Code

945

One-letter code

X

Molecule name

[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

Formula

C7 H14 O9 S

Formal charge

0

Molecular weight

274.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 C(C1C(C(C(C(C1OS(=O)(=O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@@H]1[C@H]([C@@H]([C@H](C([C@@H]1OS(=O)(=O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1

IUPAC InChI key

PDBNIRCVRHFXAD-XQCVOTFFSA-N
945

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-17

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned