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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:BNPS-skatole
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Accession:CHEBI:85968 term browser browse the term
Definition:A bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine).
Synonyms:exact_synonym: 3-bromo-3-methyl-2-[(2-nitrophenyl)sulfanyl]-3H-indole
 related_synonym: 2-(2-nitrophenyl)-3-methyl-3-bromoindolenine;   3-bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole;   3-bromo-3-methyl-2-(2-nitrophenylthio)-3H-indole;   Formula=C15H11BrN2O2S;   InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3;   InChIKey=BXTVQNYQYUTQAZ-UHFFFAOYSA-N;   SMILES=CC1(Br)C(Sc2ccccc2[N+]([O-])=O)=Nc2ccccc12
 xref: CAS:27933-36-4;   PMID:10071923;   PMID:105078;   PMID:16306230;   PMID:23014422;   PMID:25759021;   PMID:6767558;   PMID:7115782;   PMID:7396860;   Reaxys:1491457


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  CHEBI ontology 221
    role 221
      application 189
        reagent 72
          BNPS-skatole 0
Path 2
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  CHEBI ontology 221
    subatomic particle 221
      composite particle 221
        hadron 221
          baryon 221
            nucleon 221
              atomic nucleus 221
                atom 221
                  main group element atom 214
                    p-block element atom 214
                      carbon group element atom 203
                        carbon atom 202
                          organic molecular entity 202
                            organic molecule 197
                              organic cyclic compound 181
                                organic heterocyclic compound 138
                                  organic heteropolycyclic compound 60
                                    organic heterobicyclic compound 25
                                      benzopyrrole 7
                                        indoles 7
                                          haloindole 0
                                            bromoindole 0
                                              BNPS-skatole 0
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