KEGG   DRUG: Esomeprazole magnesiumHelp
Entry
D01984                      Drug                                   

Name
Esomeprazole magnesium (USAN);
Esomeprazole magnesium hydrate (JAN);
Nexium (TN)
Product
  Generic
Formula
(C17H18N3O3S)2. 3H2O. Mg
Exact mass
766.2305
Mol weight
767.1671
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Gastrointestinal agent
 DG01646  Proton pump inhibitor (PPI)
Cyp substrate
 DG01639  CYP2C19 substrate
 DG01633  CYP3A4 substrate
Cyp inducer
 DG01637  CYP1A2 inducer
Remark
Therapeutic category: 
ATC code: 
Chemical group: 
Activity
Gastric acid secretion inhibitor
Comment
proton pump inhibitor
Target
H+/K+ exchanging, alpha polypeptide [HSA:495] [KO:K01542];
H+/K+ exchanging, beta polypeptide [HSA:496] [KO:K01543]
  Pathway
Oxidative phosphorylation
Collecting duct acid secretion
Gastric acid secretion
Metabolism
Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
Interaction
Genomic biomarker: CYP2C19 [HSA:1557]
CYP induction: CYP1A2 [HSA:1544]
CYP inhibition: CYP2C19 [HSA:1557]
Drug interaction
Structure map
Antiulcer drugs
Ion transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A02 DRUGS FOR ACID RELATED DISORDERS
   A02B DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
    A02BC Proton pump inhibitors
     A02BC05 Esomeprazole
      D01984  Esomeprazole magnesium (USAN)
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Proton Pump Inhibitors
   Esomeprazole
    D01984  Esomeprazole magnesium (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   232  Peptic ulcer agents
    2329  Others
     D01984  Esomeprazole magnesium (USAN); Esomeprazole magnesium hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   H+/K+ exchanging, polypeptide
    Esomeprazole
     D01984  Esomeprazole magnesium (USAN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP2C19
   Esomeprazole
    D01984  Esomeprazole magnesium (USAN)
 CYP inducers
  CYP1A2
   Esomeprazole
    D01984  Esomeprazole magnesium (USAN)
 CYP substrates
  CYP2C19
   Esomeprazole
    D01984  Esomeprazole magnesium (USAN)
  CYP3A4
   Esomeprazole
    D01984  Esomeprazole magnesium (USAN)
Gastrointestinal agents [br08371.html]
 Antiulcer agent
  D01984
Pharmacogenomic biomarkers in FDA drug labels [br08341.html]
 Polymorphisms and germline mutations
  D01984
Rx-to-OTC switch list in the USA [br08315.html]
 D01984
BRITE hierarchy
Other DBs
CAS: 
217087-09-7
PubChem: 
DrugBank: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        52
            1   C8x C    20.3918  -19.3472
            2   C8y C    20.3918  -20.7493
            3   C8x C    21.6097  -21.4467
            4   C8x C    21.6097  -18.6427
            5   C8y C    22.8207  -19.3472
            6   C8y C    22.8148  -20.7527
            7   N5x N    24.1500  -21.1904
            8   C8y C    24.9834  -20.0554
            9   N4x N    24.1593  -18.9137 #-
            10  S4a S    26.3731  -20.1218
            11  C1b C    27.0706  -21.3335
            12  C8y C    28.4655  -21.3335
            13  C8y C    29.1663  -22.5426
            14  C8y C    30.5613  -22.5426
            15  C8y C    31.2554  -21.3335
            16  C8x C    30.5613  -20.1245
            17  N5x N    29.1663  -20.1245
            18  C1a C    32.6572  -21.3335
            19  O2a O    31.2587  -23.7576
            20  C1a C    32.6608  -23.7576
            21  C1a C    28.4619  -23.7576
            22  O3c O    27.0682  -18.9053
            23  O2a O    19.1841  -21.4472
            24  C1a C    17.9687  -20.7505
            25  Z   Mg   36.7654  -19.6553 #2+
            26  O0  O    38.0919  -22.0340
            27  C8x C    20.3918  -19.3472
            28  C8x C    21.6097  -18.6427
            29  C8y C    22.8207  -19.3472
            30  C8y C    22.8148  -20.7527
            31  C8x C    21.6097  -21.4467
            32  C8y C    20.3918  -20.7493
            33  O2a O    19.1841  -21.4472
            34  C1a C    17.9687  -20.7505
            35  N5x N    24.1500  -21.1904
            36  C8y C    24.9834  -20.0554
            37  S4a S    26.3731  -20.1218
            38  C1b C    27.0706  -21.3335
            39  C8y C    28.4655  -21.3335
            40  C8y C    29.1663  -22.5426
            41  C8y C    30.5613  -22.5426
            42  C8y C    31.2554  -21.3335
            43  C8x C    30.5613  -20.1245
            44  N5x N    29.1663  -20.1245
            45  C1a C    32.6572  -21.3335
            46  O2a O    31.2587  -23.7576
            47  C1a C    32.6608  -23.7576
            48  C1a C    28.4619  -23.7576
            49  O3c O    27.0682  -18.9053
            50  N4x N    24.1593  -18.9137 #-
            51  O0  O    38.0919  -22.0340
            52  O0  O    38.0919  -22.0340
BOND        52
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1
            27   32  31 1
            28   33  34 1
            29   36  37 1
            30   31  30 2
            31   37  38 1 #Up
            32   29  28 2
            33   38  39 1
            34   28  27 1
            35   39  40 2
            36   40  41 1
            37   41  42 2
            38   42  43 1
            39   43  44 2
            40   44  39 1
            41   27  32 2
            42   42  45 1
            43   29  30 1
            44   41  46 1
            45   30  35 1
            46   46  47 1
            47   35  36 2
            48   40  48 1
            49   36  50 1
            50   37  49 2
            51   50  29 1
            52   32  33 1
BRACKET     1    16.3800  -24.7100   16.3800  -17.6400
            1    34.1600  -17.6400   34.1600  -24.7100
            1  2
 ORIGINAL  1    1   4   5   6   3   2  23  24   7   8  10  11  12  13  14  15
            1   16  17  18  19  20  21  22   9
 REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47  48  49  50
            2    36.1900  -22.9600   36.1900  -21.0700
            2    38.5000  -21.0700   38.5000  -22.9600
            2  3
 ORIGINAL  2   26
 REPEAT    2   51  52

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