Chemical Components in the PDB

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PXB : Summary

Code

PXB

One-letter code

X

Molecule name

parecoxib

Synonyms

N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
OpenEye OEToolkits 1.5.0 N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide

Formula

C19 H18 N2 O4 S

Formal charge

0

Molecular weight

370.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)cc3)CC
SMILES CACTVS 3.341 CCC(=O)N[S](=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(onc2c3ccccc3)C
Canonical SMILES CACTVS 3.341 CCC(=O)N[S](=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(onc2c3ccccc3)C

IUPAC InChI

InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

IUPAC InChI key

TZRHLKRLEZJVIJ-UHFFFAOYSA-N
PXB

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned