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- ChemComp-PXB: parecoxib -

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Basic information

EntryDatabase: PDB chemical components / ID: PXB
NameName: parecoxib
Synonyms: N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide

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Chemical information

Composition
Formula: C19H18N2O4S / Number of atoms: 44 / Formula weight: 370.422 / Formal charge: 0
Others

2zmb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PXB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZMB
History
Create componentJun 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CCC(=O)N[S](=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3
OpenEye OEToolkits 1.5.0CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(onc2c3ccccc3)C

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03TZRHLKRLEZJVIJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2zmb:
Crystal structure of the complex of C-terminal lobe of bovine lactoferrin with parecoxib at 2.9 A resolution

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