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- ChemComp-RCX: Rofecoxib -

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Basic information

EntryDatabase: PDB chemical components / ID: RCX
NameName: Rofecoxib / Synonyms: Vioxx
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C17H14O4S / Number of atoms: 36 / Formula weight: 314.356 / Formal charge: 0
Others

5kir

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: RCX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KIR
History
Create componentJun 21, 2016
Initial releaseSep 28, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

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InChIKey

InChI 1.03RZJQGNCSTQAWON-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5kir:
The Structure of Vioxx Bound to Human COX-2

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