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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:3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
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Accession:CHEBI:136658 term browser browse the term
Definition:A carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively.
Synonyms:related_synonym: Formula=C22H19ClO4S2;   InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3;   InChIKey=VIXCLRUCUMWJFF-UHFFFAOYSA-N;   SMILES=C1CC2C(C(=C(C1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O
 xref: PPDB:1168

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Path 1
Term Annotations click to browse term
  CHEBI ontology 0
    chemical entity 0
      atom 0
        nonmetal atom 0
          sulfur atom 0
            sulfur molecular entity 0
              sulfide 0
                organic sulfide 0
                  3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one 0
                    (1R,5S)-benzobicyclon + 0
                    (1S,5R)-benzobicyclon + 0
Path 2
Term Annotations click to browse term
  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
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic molecule 0
                              organic cyclic compound 0
                                carbocyclic compound 0
                                  benzenoid aromatic compound 0
                                    benzenes 0
                                      chlorobenzenes 0
                                        monochlorobenzenes 0
                                          3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one 0
                                            (1R,5S)-benzobicyclon + 0
                                            (1S,5R)-benzobicyclon + 0
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