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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Definition:A bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group.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 19810
    role 19758
      application 19420
        reagent 17192
          BNPS-skatole 0
Path 2
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  CHEBI ontology 19810
    subatomic particle 19808
      composite particle 19808
        hadron 19808
          baryon 19808
            nucleon 19808
              atomic nucleus 19808
                atom 19808
                  main group element atom 19696
                    p-block element atom 19696
                      carbon group element atom 19599
                        carbon atom 19588
                          organic molecular entity 19588
                            organic molecule 19514
                              organic cyclic compound 19311
                                organic heterocyclic compound 18425
                                  organic heteropolycyclic compound 17838
                                    organic heterobicyclic compound 16763
                                      benzopyrrole 9530
                                        indoles 9198
                                          haloindole 4
                                            bromoindole 0
                                              BNPS-skatole 0
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