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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-bromoacetamido)benzyl)-DOTA
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Accession:CHEBI:63643 term browser browse the term
Definition:An optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position.
Synonyms:related_synonym: (S)-2-(4-(2-bromo-acetamido)benzyl)-DOTA;   (S)BAD;   Formula=C25H36BrN5O9;   InChI=1S/C25H36BrN5O9/c26-12-21(32)27-19-3-1-18(2-4-19)11-20-13-30(16-24(37)38)8-7-28(14-22(33)34)5-6-29(15-23(35)36)9-10-31(20)17-25(39)40/h1-4,20H,5-17H2,(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t20-/m0/s1;   InChIKey=AOBVUTGWKRRSRO-FQEVSTJZSA-N;   SMILES=OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(NC(=O)CBr)cc1)CC(O)=O
 xref: PMID:14653738;   Reaxys:9603149


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19893
    role 19863
      chemical role 19493
        ligand 6761
          chelator 6748
            DOTA 0
              (S)-2-(4-(2-bromoacetamido)benzyl)-DOTA 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19893
    subatomic particle 19891
      composite particle 19891
        hadron 19891
          baryon 19891
            nucleon 19891
              atomic nucleus 19891
                atom 19891
                  main group element atom 19830
                    p-block element atom 19830
                      carbon group element atom 19771
                        carbon atom 19767
                          organic molecular entity 19767
                            organic molecule 19719
                              organic cyclic compound 19509
                                organic heterocyclic compound 18887
                                  organic heteromonocyclic compound 17812
                                    saturated organic heteromonocyclic parent 11319
                                      1,4,7,10-tetraazacyclododecane 0
                                        DOTA 0
                                          (S)-2-(4-(2-bromoacetamido)benzyl)-DOTA 0
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