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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:pemetrexed disodium heptahydrate
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Accession:CHEBI:63723 term browser browse the term
Definition:An organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT).
Synonyms:exact_synonym: disodium N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate--water (1/7)
 related_synonym: Alimta;   Formula=C20H33N5Na2O13;   InChI=1S/C20H21N5O6.2Na.7H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;7*1H2/q;2*+1;;;;;;;/p-2/t13-;;;;;;;;;/m0........./s1;   InChIKey=QJVSMHJWAOSBMD-MYXYZBIASA-L;   Pemetrexed sodium hydrate;   SMILES=O.O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1
 xref: DrugBank:DB00642;   KEGG:D06503;   Reaxys:15489532


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Term Annotations click to browse term
  CHEBI ontology 5090
    role 5055
      biological role 5055
        biochemical role 4974
          antimetabolite 6
            pemetrexed disodium heptahydrate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 5090
    subatomic particle 5081
      composite particle 5081
        hadron 5081
          baryon 5081
            nucleon 5081
              atomic nucleus 5081
                atom 5081
                  main group element atom 5051
                    p-block element atom 5048
                      carbon group element atom 4966
                        carbon atom 4965
                          organic molecular entity 4965
                            organic ion 109
                              organic anion 20
                                carboxylic acid anion 18
                                  amino-acid anion 10
                                    alpha-amino-acid anion 10
                                      L-alpha-amino acid anion 0
                                        N-acyl-L-alpha-amino acid anion 0
                                          pemetrexed(2-) 0
                                            pemetrexed disodium 0
                                              pemetrexed disodium heptahydrate 0
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