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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:tert-butyl N-\{1-[(1S)-1-\{[(1R,2S)-1-(benzylcarbamoyl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl\}-2-cyclopropylethyl]-2-oxopyridin-3-yl\}carbamate
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Accession:CHEBI:147409 term browser browse the term
Definition:A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease.
Synonyms:exact_synonym: tert-butyl {1-[(2S)-1-({(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl}carbamate
 related_synonym: Formula=C31H41N5O7;   InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25+/m0/s1;   InChIKey=FRACPXUHUTXLCX-BELIEFIBSA-N;   SMILES=C=1N(C(C(=CC1)NC(=O)OC(C)(C)C)=O)[C@@H](CC2CC2)C(N[C@@H](C[C@H]3C(NCC3)=O)[C@H](C(NCC=4C=CC=CC4)=O)O)=O
 xref: PDBeChem:O6K;   PMID:32198291


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Term Annotations click to browse term
  CHEBI ontology 499
    role 499
      biological role 499
        antimicrobial agent 125
          antiviral agent 12
            tert-butyl N-\{1-[(1S)-1-\{[(1R,2S)-1-(benzylcarbamoyl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl\}-2-cyclopropylethyl]-2-oxopyridin-3-yl\}carbamate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 499
    subatomic particle 499
      composite particle 499
        hadron 499
          baryon 499
            nucleon 499
              atomic nucleus 499
                atom 499
                  main group element atom 492
                    p-block element atom 492
                      carbon group element atom 481
                        carbon atom 480
                          organic molecular entity 480
                            heteroorganic entity 476
                              organochalcogen compound 430
                                organooxygen compound 428
                                  carbon oxoacid 368
                                    carboxylic acid 368
                                      carboacyl group 307
                                        univalent carboacyl group 307
                                          carbamoyl group 305
                                            carboxamide 305
                                              lactam 4
                                                gamma-lactam 0
                                                  pyrrolidin-2-ones 0
                                                    tert-butyl N-\{1-[(1S)-1-\{[(1R,2S)-1-(benzylcarbamoyl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl\}-2-cyclopropylethyl]-2-oxopyridin-3-yl\}carbamate 0
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