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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:isavuconazonium
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Accession:CHEBI:85978 term browser browse the term
Definition:An organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis).
Synonyms:exact_synonym: (2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate
 related_synonym: BAL-8557;   Formula=C35H35F2N8O5S;   InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1;   InChIKey=RSWOJTICKMKTER-QXLBVTBOSA-N;   Isavuconazonium ion;   SMILES=CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1
 xref: CAS:742049-41-8;   Drug_Central:4947



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Path 1
Term Annotations click to browse term
  CHEBI ontology 19860
    role 19832
      application 19675
        pro-agent 11550
          prodrug 11310
            isavuconazonium 0
              isavuconazonium sulfate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19860
    subatomic particle 19858
      composite particle 19858
        hadron 19858
          baryon 19858
            nucleon 19858
              atomic nucleus 19858
                atom 19858
                  main group element atom 19804
                    p-block element atom 19804
                      p-block molecular entity 19804
                        carbon group molecular entity 19745
                          organic molecular entity 19741
                            organic ion 11445
                              organic cation 8958
                                isavuconazonium 0
                                  isavuconazonium sulfate 0
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