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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:U100313
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Accession:CHEBI:46238 term browser browse the term
Definition:A pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration).
Synonyms:exact_synonym: tert-butyl [3-({3-[(S)-cycloprop-2-en-1-yl{4-hydroxy-2-oxo-6-[(2R)-1-phenylbutan-2-yl]-2H-pyran-3-yl}methyl]phenyl}amino)-3-oxopropyl]carbamate
 related_synonym: Formula=C33H38N2O6;   InChI=1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1;   InChIKey=OORLDLMDGJZAFM-MNNSJKJDSA-N;   SMILES=CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](C2C=C2)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)o1;   tert-butyl [3-({3-[(S)-{6-[(1R)-1-benzylpropyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}(cycloprop-2-en-1-yl)methyl]phenyl}amino)-3-oxopropyl]carbamate
 xref: PDBeChem:U02;   PMID:9184138


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  CHEBI ontology 26041
    role 25957
      biological role 25936
        antimicrobial agent 21902
          antiviral agent 11727
            anti-HIV agent 2771
              HIV protease inhibitor 490
                U100313 0
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  CHEBI ontology 26041
    subatomic particle 26016
      composite particle 26016
        hadron 26016
          baryon 26016
            nucleon 26016
              atomic nucleus 26016
                atom 26016
                  main group element atom 25841
                    main group molecular entity 25841
                      s-block molecular entity 25162
                        hydrogen molecular entity 24761
                          hydrides 22973
                            inorganic hydride 20500
                              pnictogen hydride 20441
                                nitrogen hydride 20219
                                  azane 19961
                                    ammonia 19960
                                      organic amino compound 19960
                                        primary amino compound 9943
                                          primary amine 6521
                                            primary arylamine 3883
                                              aniline 3682
                                                anilide 1154
                                                  U100313 0
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