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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:tiotropium
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Accession:CHEBI:90960 term browser browse the term
Definition:A quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.
Synonyms:related_synonym: (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane;   7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane;   BA-679 BR;   Formula=C19H22NO4S2;   InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+;   InChIKey=LERNTVKEWCAPOY-DZZGSBJMSA-N;   SMILES=O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O
 xref: CAS:186691-13-4;   PMID:16357953;   PMID:19281093;   PMID:20508873;   PMID:20856827;   PMID:26604737;   Reaxys:9806715


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  CHEBI ontology 902
    role 861
      application 501
        pharmaceutical 445
          drug 445
            bronchodilator agent 13
              tiotropium 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 902
    subatomic particle 887
      composite particle 887
        hadron 887
          baryon 887
            nucleon 887
              atomic nucleus 887
                atom 887
                  main group element atom 856
                    main group molecular entity 854
                      s-block molecular entity 740
                        hydrogen molecular entity 726
                          hydrides 351
                            inorganic hydride 243
                              pnictogen hydride 239
                                nitrogen hydride 239
                                  ammonium 23
                                    ammonium ion derivative 23
                                      quaternary ammonium ion 16
                                        tiotropium 0
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