Chemical Components in the PDB

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Q0S : Summary

Code

Q0S

One-letter code

X

Molecule name

5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 5-bromanyl-~{N}-[3-methylsulfonyl-5-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]-2-oxidanyl-benzenesulfonamide

Formula

C13 H11 Br F5 N O5 S3

Formal charge

0

Molecular weight

532.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(ccc1O)Br)S(Nc2cc(S(F)(F)(F)(F)F)cc(c2)S(C)(=O)=O)(=O)=O
SMILES CACTVS 3.385 C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br)ccc2O)cc(c1)[S](F)(F)(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1cc(cc(c1)S(F)(F)(F)(F)F)NS(=O)(=O)c2cc(ccc2O)Br
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br)ccc2O)cc(c1)[S](F)(F)(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1cc(cc(c1)S(F)(F)(F)(F)F)NS(=O)(=O)c2cc(ccc2O)Br

IUPAC InChI

InChI=1S/C13H11BrF5NO5S3/c1-26(22,23)10-5-9(6-11(7-10)28(15,16,17,18)19)20-27(24,25)13-4-8(14)2-3-12(13)21/h2-7,20-21H,1H3

IUPAC InChI key

GXKWWSXTDOWSFB-UHFFFAOYSA-N
Q0S

wwPDB Information

Atom count

39 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-03

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned