Chemical Components in the PDB

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DBX : Summary

Code

DBX

One-letter code

X

Molecule name

2,5-dihydroxybenzenesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 2,5-dihydroxybenzenesulfonic acid
OpenEye OEToolkits 1.6.1 2,5-dihydroxybenzenesulfonic acid

Formula

C6 H6 O5 S

Formal charge

0

Molecular weight

190.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(O)c1cc(O)ccc1O
SMILES CACTVS 3.352 Oc1ccc(O)c(c1)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1O)S(=O)(=O)O)O
Canonical SMILES CACTVS 3.352 Oc1ccc(O)c(c1)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1O)S(=O)(=O)O)O

IUPAC InChI

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

IUPAC InChI key

IKQCSJBQLWJEPU-UHFFFAOYSA-N
DBX

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

2009-10-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned