Chemical Components in the PDB

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CEL : Summary

Code

CEL

One-letter code

X

Molecule name

4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE

Synonyms

CELECOXIB

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
OpenEye OEToolkits 1.5.0 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Formula

C17 H14 F3 N3 O2 S

Formal charge

0

Molecular weight

381.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N
SMILES CACTVS 3.341 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

IUPAC InChI

InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

IUPAC InChI key

RZEKVGVHFLEQIL-UHFFFAOYSA-N
CEL

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned