Chemical Components in the PDB

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SP0 : Summary

Code

SP0

One-letter code

X

Molecule name

3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-fluoro-N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]benzenesulfonamide
OpenEye OEToolkits 1.5.0 3-fluoro-N-[2-(4-fluorophenyl)-5-thiophen-2-yl-pyrazol-3-yl]benzenesulfonamide

Formula

C19 H13 F2 N3 O2 S2

Formal charge

0

Molecular weight

417.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cccc(c1)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4
SMILES CACTVS 3.341 Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cccc(F)c3)c4sccc4
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)S(=O)(=O)Nc2cc(nn2c3ccc(cc3)F)c4cccs4)F
Canonical SMILES CACTVS 3.341 Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cccc(F)c3)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)S(=O)(=O)Nc2cc(nn2c3ccc(cc3)F)c4cccs4)F

IUPAC InChI

InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H

IUPAC InChI key

GULUFDCOGAXLEP-UHFFFAOYSA-N
SP0

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned