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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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  CHEBI ontology 0
    role 0
      application 0
        pro-agent 0
          prodrug 0
            isavuconazonium 0
              isavuconazonium sulfate 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      p-block molecular entity 0
                        carbon group molecular entity 0
                          organic molecular entity 0
                            organic ion 0
                              organic cation 0
                                isavuconazonium 0
                                  isavuconazonium sulfate 0
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