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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:DuP-714
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Accession:CHEBI:140472 term browser browse the term
Definition:A hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant.
Synonyms:exact_synonym: N-acetyl-D-phenylalanyl-N-[(1R)-1-borono-4-carbamimidamidobutyl]-L-prolinamide hydrochloride;   N-acetyl-D-phenylalanyl-N-[(1R)-4-{[ammonio(imino)methyl]amino}-1-boronobutyl]-L-prolinamide chloride
 related_synonym: Ac-(D)Phe-Pro-boroArg-OH.HCl;   Formula=C21H34BClN6O5;   InChI=1S/C21H33BN6O5.ClH/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24;/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25);1H/t16-,17+,18+;/m1./s1;   InChIKey=KXZSMOLMRHMZDG-PWGAQZMISA-N;   SMILES=Cl.N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O;   acetylphenylalanyl-prolyl-boroarginine hydrochloride;   {(1R)-1-[({(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl}carbonyl)amino]-4-carbamimidamidobutyl}boronic acid hydrochloride
 xref: CAS:130982-43-3;   PMID:2211702;   Reaxys:24504803


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  CHEBI ontology 19816
    role 19764
      application 19426
        pharmaceutical 19301
          drug 19301
            hematologic agent 4367
              anticoagulant 4161
                DuP-714 0
Path 2
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  CHEBI ontology 19816
    subatomic particle 19814
      composite particle 19814
        hadron 19814
          baryon 19814
            nucleon 19814
              atomic nucleus 19814
                atom 19814
                  main group element atom 19702
                    p-block element atom 19702
                      halogen 18074
                        chlorine atom 17866
                          chlorine molecular entity 17866
                            elemental chlorine 8382
                              monoatomic chlorine 8363
                                chloride 8363
                                  chloride salt 8363
                                    organic chloride salt 666
                                      hydrochloride 436
                                        DuP-714 0
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