Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

T13 : Summary

Code

T13

One-letter code

X

Molecule name

2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
OpenEye OEToolkits 1.5.0 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxy-phenyl)benzenesulfonamide

Formula

C13 H7 F6 N O3 S

Formal charge

0

Molecular weight

371.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(ccc1OC)NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F
SMILES CACTVS 3.341 COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1F)NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F
Canonical SMILES CACTVS 3.341 COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1F)NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F

IUPAC InChI

InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3

IUPAC InChI key

ROZCIVXTLACYNY-UHFFFAOYSA-N
T13

wwPDB Information

Atom count

31 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned