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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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Term Annotations click to browse term
  CHEBI ontology 19767
    role 19714
      application 19403
        pharmaceutical 19303
          drug 19303
            bronchodilator agent 3731
              tiotropium 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19767
    subatomic particle 19766
      composite particle 19766
        hadron 19766
          baryon 19766
            nucleon 19766
              atomic nucleus 19766
                atom 19766
                  main group element atom 19657
                    main group molecular entity 19657
                      s-block molecular entity 19421
                        hydrogen molecular entity 19414
                          hydrides 18754
                            inorganic hydride 17459
                              pnictogen hydride 17434
                                nitrogen hydride 17281
                                  ammonium 8213
                                    ammonium ion derivative 8209
                                      quaternary ammonium ion 5096
                                        tiotropium 0
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