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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 495
    chemical entity 495
      atom 495
        nonmetal atom 488
          sulfur atom 192
            sulfur molecular entity 192
              sulfide 2
                organic sulfide 2
                  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 495
    subatomic particle 495
      composite particle 495
        hadron 495
          baryon 495
            nucleon 495
              atomic nucleus 495
                atom 495
                  main group element atom 488
                    p-block element atom 488
                      carbon group element atom 477
                        carbon atom 476
                          organic molecular entity 476
                            organic molecule 467
                              organic cyclic compound 450
                                carbocyclic compound 190
                                  benzenoid aromatic compound 188
                                    benzenes 182
                                      chlorobenzenes 56
                                        monochlorobenzenes 48
                                          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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