KEGG   DRUG: D01984Help
Entry
D01984                      Drug                                   

Name
Esomeprazole magnesium hydrate (JAN);
Esomeprazole magnesium (USAN);
Nexium (TN)
Product
Formula
(C17H18N3O3S)2. 3H2O. Mg
Exact mass
766.2305
Mol weight
767.1671
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Gastric acid secretion inhibitor
Remark
Therapeutic category: 
ATC code: 
Drug group: 
Comment
proton pump inhibitor
Target
H+/K+ exchanging, alpha polypeptide inhibitor [HSA:495] [KO:K01542];
H+/K+ exchanging, beta polypeptide inhibitor [HSA:496] [KO:K01543]
  Pathway
hsa00190  Oxidative phosphorylation
hsa04966  Collecting duct acid secretion
hsa04971  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 hydrate (JAN); Esomeprazole magnesium (USAN)
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Proton Pump Inhibitors
   Esomeprazole
    D01984  Esomeprazole magnesium hydrate (JAN); 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 hydrate (JAN); Esomeprazole magnesium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   H+/K+ exchanging, polypeptide
    Esomeprazole
     D01984  Esomeprazole magnesium hydrate (JAN); Esomeprazole magnesium (USAN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP2C19
   Esomeprazole
    D01984  Esomeprazole magnesium hydrate (JAN); Esomeprazole magnesium (USAN)
  CYP3A4
   Esomeprazole
    D01984  Esomeprazole magnesium hydrate (JAN); Esomeprazole magnesium (USAN)
 Inhbitors
  CYP2C19
   Esomeprazole
    D01984  Esomeprazole magnesium hydrate (JAN); Esomeprazole magnesium (USAN)
 Inducers
  CYP1A2
   Esomeprazole
    D01984  Esomeprazole magnesium hydrate (JAN); Esomeprazole magnesium (USAN)
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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