Chemical Components in the PDB

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TUJ : Summary

Code

TUJ

One-letter code

X

Molecule name

1,2,3,4-tetra-O-sulfo-alpha-D-allopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2,3,4-tetra-O-sulfo-alpha-D-allopyranose
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-3,5,6-trisulfooxy-oxan-4-yl] hydrogen sulfate

Formula

C6 H12 O18 S4

Formal charge

0

Molecular weight

500.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC1OC(C(C(C1OS(O)(=O)=O)OS(=O)(=O)O)OS(O)(=O)=O)OS(O)(=O)=O
SMILES CACTVS 3.385 OC[CH]1O[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C1C(C(C(C(O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C6H12O18S4/c7-1-2-3(21-25(8,9)10)4(22-26(11,12)13)5(23-27(14,15)16)6(20-2)24-28(17,18)19/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4-,5-,6-/m1/s1

IUPAC InChI key

FZVPFIKBDVJAIY-QZABAPFNSA-N
TUJ

wwPDB Information

Atom count

40 (28 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

AFD

Defined at

2020-03-31

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned