+Open data
-Basic information
Entry | Database: PDB chemical components / ID: MI1 | ||||
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Name | Name: Synonyms: CP-690,550 Wikipedia | Wikipedia - Tofacitinib: |
Tofacitinib, sold under the brand Xeljanz among others, is a medication used to treat rheumatoid arthritis, psoriatic arthritis, ankylosing spondylitis, polyarticular course juvenile idiopathic arthritis, and ulcerative colitis. It is a janus kinase (JAK) inhibitor, discovered and developed by the National Institutes of Health and Pfizer. Common side effects include diarrhea, headache, and high blood pressure... Comment | medication, inhibitor*YM | |
-Chemical information
Composition | Formula: C16H20N6O / Number of atoms: 43 / Formula weight: 312.37 / Formal charge: 0 | ||||||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MI1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EYG | ||||||||
History |
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External links | UniChem / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
ACDLabs 10.04 | CACTVS 3.341 | OpenEye OEToolkits 1.5.0 | |
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-SMILES CANONICAL
CACTVS 3.341 | OpenEye OEToolkits 1.5.0 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
ACDLabs 10.04 | OpenEye OEToolkits 1.5.0 | |
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-PDB entries
Showing all 5 items
PDB-3eyg:
Crystal structures of JAK1 and JAK2 inhibitor complexes
PDB-3fup:
Crystal structures of JAK1 and JAK2 inhibitor complexes
PDB-3lxk:
Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
PDB-3lxn:
Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
PDB-4oti:
Crystal Structure of PRK1 Catalytic Domain in Complex with Tofacitinib