Marvin  07271010312D          

 27 28  0  0  1  0            999 V2000
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   13.6501   -8.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0138   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460   -8.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -7.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2912   -9.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1915   -6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2041   -7.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   -9.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3101  -10.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3252   -5.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -8.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9305   -6.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601   -9.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293   -5.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -7.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7552   -8.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4511   -8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 13  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  2  0  0  0  0
  3  6  1  1  0  0  0
 17  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5 20  1  1  0  0  0
 10  6  2  0  0  0  0
 14  6  1  0  0  0  0
  8  7  1  1  0  0  0
 11  7  2  0  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16 12  1  0  0  0  0
 19 13  1  0  0  0  0
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 18 16  1  0  0  0  0
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 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <ID>
CHEBI:4784

> <NAME>
enalapril

> <DEFINITION>
A dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen ? to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:116847

> <SYNONYM>
Enalapril; ENALAPRIL; 1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester; (S)-1-{(S)-2-[1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino]-propionyl}-pyrrolidine-2-carboxylic acid; (S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline

> <IUPAC_NAME>
N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline

> <INN>
enalaprilum; enalaprila; enalapril; analapril

> <FORMULA>
C20H28N2O5

> <MASS>
376.44670

> <MONOISOTOPIC_MASS>
376.19982

> <CHARGE>
0

> <SMILES>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI>
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1

> <INCHIKEY>
GBXSMTUPTTWBMN-XIRDDKMYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3657467

> <CAS_REGISTRY_NUMBER>
75847-73-3

> <CHEMIDPLUS>
75847-73-3

> <DRUGBANK_ACCESSION>
DB00584

> <KEGG_COMPOUND_ACCESSION>
C06977

> <KEGG_DRUG_ACCESSION>
D07892

> <LINCS_ACCESSION>
LSM-3282

> <METACYC_ACCESSION>
CPD0-2065

> <WIKIPEDIA_ACCESSION>
Enalapril

> <PUBMED_CITATION>
11523315; 12725609; 19019755; 19549507; 23030053; 23413003; 32835726; 33643971; 33881639; 33963573; 34020248; 34101308; 34412508; 34440064; 34533783; 10669559

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