Chemical Components in the PDB

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OD5 : Summary

Code

OD5

One-letter code

X

Molecule name

4,4'-sulfonyldi(benzene-1,2-diol)

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-sulfonyldi(benzene-1,2-diol)
OpenEye OEToolkits 2.0.7 4-[3,4-bis(oxidanyl)phenyl]sulfonylbenzene-1,2-diol

Formula

C12 H10 O6 S

Formal charge

0

Molecular weight

282.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)S(=O)(=O)c1cc(O)c(O)cc1
SMILES CACTVS 3.385 Oc1ccc(cc1O)[S](=O)(=O)c2ccc(O)c(O)c2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1S(=O)(=O)c2ccc(c(c2)O)O)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1O)[S](=O)(=O)c2ccc(O)c(O)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1S(=O)(=O)c2ccc(c(c2)O)O)O)O

IUPAC InChI

InChI=1S/C12H10O6S/c13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8/h1-6,13-16H

IUPAC InChI key

ASVQOVSTAOQGAT-UHFFFAOYSA-N
OD5

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-27

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned