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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:SG85
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Accession:CHEBI:147346 term browser browse the term
Definition:A secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay.
Synonyms:exact_synonym: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-phenylalaninamide
 related_synonym: Formula=C35H46N4O8;   InChI=1S/C35H46N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-17,26-29H,5,18-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b17-16+/t26-,27+,28-,29-/m0/s1;   InChIKey=CTAXDRJNQQBEIB-VCJIVHKYSA-N;   SG 85;   SMILES=C=1C(=CC=CC1)COC(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(OCC)=O)C[C@H]2C(NCC2)=O)=O)CC=3C=CC=CC3)=O)COC(C)(C)C)=O
 xref: CAS:1575662-24-6;   PMID:23388726;   PMID:25039866;   PMID:25199773;   PMID:26055377;   PMID:27668727


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  CHEBI ontology 22178
    role 22194
      biological role 22162
        antimicrobial agent 19546
          antiviral agent 11398
            SG85 0
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  CHEBI ontology 22178
    subatomic particle 22170
      composite particle 22170
        hadron 22201
          baryon 22170
            nucleon 22170
              atomic nucleus 22170
                atom 22170
                  main group element atom 22104
                    main group molecular entity 22104
                      s-block molecular entity 21729
                        hydrogen molecular entity 21646
                          hydrides 20758
                            organic hydride 20308
                              organic fundamental parent 20308
                                hydrocarbon 19888
                                  cyclic hydrocarbon 17940
                                    monocyclic hydrocarbon 6192
                                      annulene 5845
                                        aromatic annulene 5845
                                          benzene 5848
                                            alkylbenzene 3511
                                              methylbenzene 3371
                                                toluene 3244
                                                  benzyl group 2648
                                                    phenylalanine 2648
                                                      L-phenylalanine 2374
                                                        L-phenylalanine derivative 2335
                                                          SG85 0
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