Chemical Components in the PDB

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SKE : Summary

Code

SKE

One-letter code

X

Molecule name

4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.0 4-[[5-azanyl-1-(2,6-difluorophenyl)carbonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide

Formula

C15 H12 F2 N6 O3 S

Formal charge

0

Molecular weight

394.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
SMILES CACTVS 3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
Canonical SMILES CACTVS 3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F

IUPAC InChI

InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)

IUPAC InChI key

KDKUVYLMPJIGKA-UHFFFAOYSA-N
SKE

wwPDB Information

Atom count

39 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-19

Last modified at

2011-07-29

Status

Released

Obsoleted

Not Assigned