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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:Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE
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Accession:CHEBI:60221 term browser browse the term
Definition:A polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Synonyms:exact_synonym: N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid
 related_synonym: Formula=C69H97F3N14O25;   InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)20-14-15-29-74-58(100)39-18-12-13-19-40(39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-16-10-9-11-17-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-13,16-19,33-36,41-47,54-56,87H,8,14-15,20-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1;   InChIKey=GVAFOFHPDRTLAV-NWJDGMQSSA-N;   N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoroformyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu;   N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu;   N-acetyl-L-alpha-aspartyl-N(6)-{[2-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu;   N-ethanoyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu;   SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
 xref: PMID:11509645


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  CHEBI ontology 19821
    role 19769
      biological role 19769
        mimotope 0
          Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE 0
Path 2
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  CHEBI ontology 19821
    subatomic particle 19819
      composite particle 19819
        hadron 19819
          baryon 19819
            nucleon 19819
              atomic nucleus 19819
                atom 19819
                  main group element atom 19716
                    p-block element atom 19716
                      carbon group element atom 19640
                        carbon atom 19630
                          organic molecular entity 19630
                            organic group 18737
                              organic divalent group 18728
                                organodiyl group 18728
                                  carbonyl group 18675
                                    carbonyl compound 18675
                                      carboxylic acid 18373
                                        carboacyl group 17485
                                          univalent carboacyl group 17485
                                            carbamoyl group 17299
                                              carboxamide 17299
                                                peptide 9450
                                                  polypeptide 198
                                                    Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE 0
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