Chemical Components in the PDB

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WDO : Summary

Code

WDO

One-letter code

X

Molecule name

1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-(4-chlorophenoxy)phenyl](dihydroxy)sulfanium
OpenEye OEToolkits 2.0.7 [4-(4-chloranylphenoxy)phenyl]-bis(oxidanyl)sulfanium

Formula

C12 H10 Cl O3 S

Formal charge

1

Molecular weight

269.724 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(Oc2ccc(cc2)[S+](O)O)cc1
SMILES CACTVS 3.385 O[S+](O)c1ccc(Oc2ccc(Cl)cc2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Oc2ccc(cc2)Cl)[S+](O)O
Canonical SMILES CACTVS 3.385 O[S+](O)c1ccc(Oc2ccc(Cl)cc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Oc2ccc(cc2)Cl)[S+](O)O

IUPAC InChI

InChI=1S/C12H10ClO3S/c13-9-1-3-10(4-2-9)16-11-5-7-12(8-6-11)17(14)15/h1-8,14-15H/q+1

IUPAC InChI key

MQBYOBGLLNZOMZ-UHFFFAOYSA-N
WDO

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-12

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned