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PXB : Summary
Code 
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PXB
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One-letter code 
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X
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Molecule name 
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parecoxib
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Synonyms 
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N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
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Systematic names 
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Formula 
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C19 H18 N2 O4 S
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Formal charge 
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0
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Molecular weight 
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370.422 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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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 |
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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 |
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wwPDB Information |
Atom count 
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44 (26 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2008-06-17
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Last modified at 
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2020-06-17
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Status 
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Released
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Obsoleted 
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Not Assigned
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