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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:N-[3-(\{[N-\{2-[(beta-Ala-Leu-Ala)NH]ethyl\}-N-(indol-3-ylacetyl)Gly]amino\}methyl)benzoyl]-Leu-Thr-Val
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Accession:CHEBI:63865 term browser browse the term
Definition:An oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine.
Synonyms:exact_synonym: N-[3-({[N-{2-[(beta-alanyl-L-leucyl-L-alanyl)amino]ethyl}-N-(1H-indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]-L-leucyl-L-threonyl-L-valine
 related_synonym: Formula=C49H72N10O11;   InChI=1S/C49H72N10O11/c1-27(2)20-37(55-39(61)16-17-50)46(66)54-30(7)44(64)51-18-19-59(41(63)23-34-25-52-36-15-10-9-14-35(34)36)26-40(62)53-24-32-12-11-13-33(22-32)45(65)56-38(21-28(3)4)47(67)58-43(31(8)60)48(68)57-42(29(5)6)49(69)70/h9-15,22,25,27-31,37-38,42-43,52,60H,16-21,23-24,26,50H2,1-8H3,(H,51,64)(H,53,62)(H,54,66)(H,55,61)(H,56,65)(H,57,68)(H,58,67)(H,69,70)/t30-,31+,37-,38-,42-,43-/m0/s1;   InChIKey=WOSAWXVQAPBYQA-PSUYFUFXSA-N;   N-[3-({[N-{2-[(beta-alanylleucylalanyl)amino]ethyl}-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]leucylthreonylvaline;   SMILES=CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12;   betaALA-NH-(CH2)2-(COCH2indole)G-(3-aminomethylbenzoic acid)-LTV
 xref: PMID:20806940;   Reaxys:10758253


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  CHEBI ontology 19899
    role 19870
      biological role 19868
        biochemical role 19578
          peptidomimetic 17
            N-[3-(\{[N-\{2-[(beta-Ala-Leu-Ala)NH]ethyl\}-N-(indol-3-ylacetyl)Gly]amino\}methyl)benzoyl]-Leu-Thr-Val 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19899
    subatomic particle 19897
      composite particle 19897
        hadron 19897
          baryon 19897
            nucleon 19897
              atomic nucleus 19897
                atom 19897
                  main group element atom 19836
                    p-block element atom 19836
                      carbon group element atom 19776
                        carbon atom 19772
                          organic molecular entity 19772
                            heteroorganic entity 19536
                              organochalcogen compound 19296
                                organooxygen compound 19214
                                  carbon oxoacid 18693
                                    carboxylic acid 18690
                                      carboacyl group 17731
                                        univalent carboacyl group 17731
                                          carbamoyl group 17576
                                            carboxamide 17576
                                              peptide 11452
                                                oligopeptide 1361
                                                  N-[3-(\{[N-\{2-[(beta-Ala-Leu-Ala)NH]ethyl\}-N-(indol-3-ylacetyl)Gly]amino\}methyl)benzoyl]-Leu-Thr-Val 0
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