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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:(S)-2-\{4-[2-(2-hydroxyethylthio)acetamido]benzyl\}-DOTA
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Accession:CHEBI:42122 term browser browse the term
Definition:A tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position.
Synonyms:related_synonym: (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE;   2,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid;   Formula=C27H41N5O10S;   InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1;   InChIKey=PMSNEOWGSKSXKR-QFIPXVFZSA-N;   SMILES=OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1
 xref: Beilstein:9604585;   PDB:1NC2;   PDBeChem:DOE;   PMID:14653738;   Reaxys:9604585


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Term Annotations click to browse term
  CHEBI ontology 19921
    role 19893
      biological role 19891
        epitope 7033
          (S)-2-\{4-[2-(2-hydroxyethylthio)acetamido]benzyl\}-DOTA 0
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Term Annotations click to browse term
  CHEBI ontology 19921
    subatomic particle 19919
      composite particle 19919
        hadron 19919
          baryon 19919
            nucleon 19919
              atomic nucleus 19919
                atom 19919
                  main group element atom 19865
                    p-block element atom 19865
                      carbon group element atom 19804
                        carbon atom 19801
                          organic molecular entity 19801
                            organic molecule 19754
                              organic cyclic compound 19544
                                organic heterocyclic compound 18909
                                  organic heteromonocyclic compound 17831
                                    saturated organic heteromonocyclic parent 11295
                                      1,4,7,10-tetraazacyclododecane 0
                                        DOTA 0
                                          (S)-2-\{4-[2-(2-hydroxyethylthio)acetamido]benzyl\}-DOTA 0
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