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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:tofacitinib citrate
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Accession:CHEBI:71197 term browser browse the term
Definition:A citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis.
Synonyms:exact_synonym: 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate
 related_synonym: CP-690,550-10;   Formula=C22H28N6O8;   InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1;   InChIKey=SYIKUFDOYJFGBQ-YLAFAASESA-N;   SMILES=OC(=O)CC(O)(CC(O)=O)C(O)=O.C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N;   Tasocitinib citrate;   Xeljanz
 xref: CAS:540737-29-9;   KEGG:D09783;   PMID:21105711;   Patent:US2003130292;   Patent:WO2005063251;   Patent:WO2005105146;   Reaxys:11610699


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19874
    role 19844
      application 19689
        pharmaceutical 19525
          drug 19525
            antirheumatic drug 15586
              tofacitinib citrate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19874
    subatomic particle 19872
      composite particle 19872
        hadron 19872
          baryon 19872
            nucleon 19872
              atomic nucleus 19872
                atom 19872
                  main group element atom 19811
                    main group molecular entity 19811
                      s-block molecular entity 19647
                        hydrogen molecular entity 19628
                          hydrides 19139
                            inorganic hydride 18156
                              pnictogen hydride 18146
                                nitrogen hydride 18059
                                  azane 17866
                                    ammonia 17865
                                      organic amino compound 17865
                                        tertiary amino compound 10150
                                          tofacitinib 87
                                            tofacitinib citrate 0
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