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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:N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-\{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl\}-L-leucinamide
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Accession:CHEBI:149679 term browser browse the term
Definition:A tripeptide that is L-seryl-L-valyl-L-leucine in which the amino group at the N-terminal is substituted by a tert-butoxycarbonyl group and the carboxy group at the C-terminal is substituted by a {(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV.
Synonyms:related_synonym: Formula=C30H51N5O9;   InChI=1S/C30H51N5O9/c1-9-43-23(37)11-10-20(15-19-12-13-31-25(19)38)32-26(39)21(14-17(2)3)33-28(41)24(18(4)5)35-27(40)22(16-36)34-29(42)44-30(6,7)8/h10-11,17-22,24,36H,9,12-16H2,1-8H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)/b11-10+/t19-,20+,21-,22-,24-/m0/s1;   InChIKey=JQGRQEJSWFZWOD-IDAOPYDCSA-N;   SMILES=O(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC(C)C)=O)C(C)C)=O)CO)=O)C(C)(C)C;   ethyl (6S,9S,12S,15S,16E)-6-(hydroxymethyl)-2,2-dimethyl-12-(2-methylpropyl)-4,7,10,13-tetraoxo-15-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-9-(propan-2-yl)-3-oxa-5,8,11,14-tetraazaoctadec-16-en-18-oate
 xref: PMID:17855091;   PMID:26055715


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  CHEBI ontology 19810
    role 19758
      biological role 19758
        antimicrobial agent 17329
          antiviral agent 10253
            anticoronaviral agent 8946
              N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-\{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl\}-L-leucinamide 0
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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 group 18527
                              organic divalent group 18520
                                organodiyl group 18520
                                  carbonyl group 18427
                                    carbonyl compound 18427
                                      carboxylic acid 18108
                                        carboacyl group 17369
                                          univalent carboacyl group 17369
                                            carbamoyl group 17156
                                              carboxamide 17156
                                                peptide 9395
                                                  oligopeptide 1196
                                                    tripeptide 881
                                                      N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-\{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl\}-L-leucinamide 0
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