Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1H5E : Summary

Code

A1H5E

One-letter code

X

Molecule name

[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

Formula

C14 H28 O8 S

Formal charge

0

Molecular weight

356.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCOC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O

IUPAC InChI

InChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1

IUPAC InChI key

MGTVINCFAITWEK-RGDJUOJXSA-N
A1H5E

wwPDB Information

Atom count

51 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-27

Last modified at

2024-04-12

Status

Released

Obsoleted

Not Assigned