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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:3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-\{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl\}-L-phenylalaninamide
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Accession:CHEBI:152561 term browser browse the term
Definition:A secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM).
Synonyms:related_synonym: Formula=C25H25FN4O4;   InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1;   InChIKey=HCRBVFBQANEDDM-CUWPLCDZSA-N;   SMILES=C12=CC=CC=C1NC(=C2)C(=O)N[C@@H](CC=3C=CC=C(C3)F)C(N[C@H](C(=O)[H])C[C@H]4C(NCC4)=O)=O
 xref: PDBeChem:FJC;   PMID:32321856


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19816
    role 19764
      biological role 19764
        antimicrobial agent 17334
          antiviral agent 10253
            anticoronaviral agent 8944
              3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-\{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl\}-L-phenylalaninamide 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19816
    subatomic particle 19814
      composite particle 19814
        hadron 19814
          baryon 19814
            nucleon 19814
              atomic nucleus 19814
                atom 19814
                  main group element atom 19702
                    p-block element atom 19702
                      carbon group element atom 19608
                        carbon atom 19597
                          organic molecular entity 19597
                            organic group 18537
                              organic divalent group 18530
                                organodiyl group 18530
                                  carbonyl group 18436
                                    carbonyl compound 18436
                                      carboxylic acid 18114
                                        carboacyl group 17372
                                          univalent carboacyl group 17372
                                            carbamoyl group 17158
                                              carboxamide 17158
                                                lactam 8034
                                                  gamma-lactam 6269
                                                    pyrrolidin-2-ones 140
                                                      3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-\{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl\}-L-phenylalaninamide 0
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