Chemical Components in the PDB

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83U : Summary

Code

83U

One-letter code

X

Molecule name

dibenzothiophene 5-oxide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 dibenzothiophene 5-oxide

Formula

C12 H8 O S

Formal charge

0

Molecular weight

200.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[S]1c2ccccc2c3ccccc13
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)-c3ccccc3S2=O
Canonical SMILES CACTVS 3.385 O=[S]1c2ccccc2c3ccccc13
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)-c3ccccc3S2=O

IUPAC InChI

InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H

IUPAC InChI key

NGDPCAMPVQYGCW-UHFFFAOYSA-N
83U

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-06

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned