Chemical Components in the PDB

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XXG : Summary

Code

XXG

One-letter code

X

Molecule name

3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid
OpenEye OEToolkits 1.5.0 3,3-dihydroxy-4-oxo-cyclohexa-1,5-diene-1-sulfonic acid

Formula

C6 H6 O6 S

Formal charge

0

Molecular weight

206.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)C1=CC(O)(O)C(=O)C=C1
SMILES CACTVS 3.341 OC1(O)C=C(C=CC1=O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 C1=CC(=O)C(C=C1S(=O)(=O)O)(O)O
Canonical SMILES CACTVS 3.341 OC1(O)C=C(C=CC1=O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CC(=O)C(C=C1S(=O)(=O)O)(O)O

IUPAC InChI

InChI=1S/C6H6O6S/c7-5-2-1-4(13(10,11)12)3-6(5,8)9/h1-3,8-9H,(H,10,11,12)

IUPAC InChI key

JGCZOYLBGVHOFP-UHFFFAOYSA-N
XXG

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-09

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned