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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:benthiavalicarb
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Accession:CHEBI:83601 term browser browse the term
Definition:A carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester).
Synonyms:exact_synonym: [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamic acid
 related_synonym: Formula=C15H18FN3O3S;   InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1;   InChIKey=VVSLYIKSEBPRSN-PELKAZGASA-N;   N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid;   SMILES=CC(C)[C@H](NC(O)=O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1;   [(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamic acid;   benthiavalicarbe
 xref: CAS:413615-35-7;   Pesticides:benthiavalicarb;   Reaxys:11327530


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  CHEBI ontology 22194
    role 22179
      application 21760
        pesticide 18849
          antifungal agrochemical 11031
            benthiavalicarb 0
              benthiavalicarb-isopropyl 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 22194
    subatomic particle 22186
      composite particle 22186
        hadron 22186
          baryon 22186
            nucleon 22186
              atomic nucleus 22186
                atom 22186
                  main group element atom 22120
                    main group molecular entity 22120
                      s-block molecular entity 21717
                        hydrogen molecular entity 21634
                          hydrides 20777
                            inorganic hydride 18692
                              pnictogen hydride 18672
                                nitrogen hydride 18540
                                  azane 18447
                                    ammonia 18446
                                      organic amino compound 18446
                                        amino acid 16431
                                          alpha-amino acid 14225
                                            valine 125
                                              valine derivative 116
                                                benthiavalicarb 0
                                                  benthiavalicarb-isopropyl 0
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