Chemical Components in the PDB

pdbe.org/chem
spacer

4SX : Summary

Code

4SX

One-letter code

X

Molecule name

3,4-dihydroxybenzenesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4-dihydroxybenzenesulfonic acid
OpenEye OEToolkits 1.9.2 3,4-bis(oxidanyl)benzenesulfonic acid

Formula

C6 H6 O5 S

Formal charge

0

Molecular weight

190.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(c1cc(c(cc1)O)O)(O)=O
SMILES CACTVS 3.385 Oc1ccc(cc1O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1S(=O)(=O)O)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1S(=O)(=O)O)O)O

IUPAC InChI

InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)

IUPAC InChI key

LTPDITOEDOAWRU-UHFFFAOYSA-N
4SX

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-07

Last modified at

2015-08-21

Status

Released

Obsoleted

Not Assigned