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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:compound E
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Accession:CHEBI:101713 term browser browse the term
Definition:An L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase).
Synonyms:exact_synonym: N(2)-[(3,5-difluorophenyl)acetyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-L-alaninamide
 related_synonym: Formula=C27H24F2N4O3;   InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1;   InChIKey=JNGZXGGOCLZBFB-IVCQMTBJSA-N;   SMILES=C[C@H](NC(=O)CC1=CC(F)=CC(F)=C1)C(=O)N[C@H]1N=C(C2=CC=CC=C2)C2=CC=CC=C2N(C)C1=O;   gamma-secretase inhibitor XXI
 alt_id: CHEBI:131161
 xref: LINCS:LSM-42757;   PMID:32461793;   PMID:33732379;   PMID:33750924;   Reaxys:14671471


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Term Annotations click to browse term
  CHEBI ontology 19811
    role 19818
      biological role 19785
        biophysical role 14056
          membrane transport modulator 13899
            GABA modulator 5103
              benzodiazepine 911
                1,4-benzodiazepinone 125
                  compound E 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19811
    subatomic particle 19809
      composite particle 19809
        hadron 19840
          baryon 19809
            nucleon 19809
              atomic nucleus 19809
                atom 19809
                  main group element atom 19759
                    p-block element atom 19759
                      carbon group element atom 19708
                        carbon atom 19734
                          organic molecular entity 19705
                            heteroorganic entity 19459
                              organochalcogen compound 19222
                                organooxygen compound 19137
                                  carbon oxoacid 18597
                                    carboxylic acid 18594
                                      monocarboxylic acid 17952
                                        fatty acid 16689
                                          saturated fatty acid 16375
                                            propionic acid 3806
                                              alanine 115
                                                L-alanine 106
                                                  L-alanine derivative 105
                                                    compound E 0
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