Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

V26 : Summary

Code

V26

One-letter code

X

Molecule name

2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide

Formula

C15 H15 F3 N2 O4 S2

Formal charge

0

Molecular weight

408.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1c(F)c(c(F)c(F)c1[S](=O)(=O)CCc2ccccc2)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.5 CNc1c(c(c(c(c1S(=O)(=O)CCc2ccccc2)F)F)S(=O)(=O)N)F
Canonical SMILES CACTVS 3.385 CNc1c(F)c(c(F)c(F)c1[S](=O)(=O)CCc2ccccc2)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CNc1c(c(c(c(c1S(=O)(=O)CCc2ccccc2)F)F)S(=O)(=O)N)F

IUPAC InChI

InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)

IUPAC InChI key

WQFYXDRMKJAGFX-UHFFFAOYSA-N
V26

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-27

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned