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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:AP20187
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Accession:CHEBI:136847 term browser browse the term
Definition:A tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain.
Synonyms:exact_synonym: (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-({3-[2-(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetamido]-2-[(dimethylamino)methyl]propyl}amino)-2-oxoethoxy]phenyl}propyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
 related_synonym: AP 20187;   B/B Homodimerizer;   Formula=C82H107N5O20;   InChI=1S/C82H107N5O20/c1-15-61(57-43-71(98-9)77(102-13)72(44-57)99-10)79(90)86-37-19-17-27-63(86)81(92)106-65(33-29-52-31-35-67(94-5)69(39-52)96-7)55-23-21-25-59(41-55)104-50-75(88)83-47-54(49-85(3)4)48-84-76(89)51-105-60-26-22-24-56(42-60)66(34-30-53-32-36-68(95-6)70(40-53)97-8)107-82(93)64-28-18-20-38-87(64)80(91)62(16-2)58-45-73(100-11)78(103-14)74(46-58)101-12/h21-26,31-32,35-36,39-46,54,61-66H,15-20,27-30,33-34,37-38,47-51H2,1-14H3,(H,83,88)(H,84,89)/t61-,62-,63-,64-,65+,66+/m0/s1;   InChIKey=NSBGUMKAXUXKGI-BPNHAYRBSA-N;   SMILES=C(C(CNC(COC=1C=C(C=CC1)[C@@H](CCC2=CC(=C(C=C2)OC)OC)OC([C@H]3N(C([C@@H](CC)C4=CC(=C(C(=C4)OC)OC)OC)=O)CCCC3)=O)=O)CN(C)C)NC(COC=5C=C(C=CC5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC([C@H]7N(C([C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)=O)CCCC7)=O)=O
 xref: CAS:195514-80-8
 xref_mesh: MESH:C463061
 xref: PMID:17328681;   PMID:17962474;   PMID:24421317;   PMID:25928330;   PMID:27604214;   PMID:28173622;   PMID:28191782;   Patent:US6150527;   Patent:WO2012103279;   Reaxys:22811386;   Wikipedia:AP20187

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        ligand 0
          AP20187 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    main group molecular entity 0
                      s-block molecular entity 0
                        hydrogen molecular entity 0
                          hydrides 0
                            inorganic hydride 0
                              pnictogen hydride 0
                                nitrogen hydride 0
                                  azane 0
                                    ammonia 0
                                      organic amino compound 0
                                        tertiary amino compound 0
                                          AP20187 0
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