KEGG   DRUG: Esomeprazole strontiumHelp
Entry
D10120                      Drug                                   

Name
Esomeprazole strontium (USAN);
Esomeprazole strontium tetrahydrate
Product
Formula
(C17H18N3O3S)2. 4H2O. Sr
Exact mass
848.1616
Mol weight
848.4974
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Gastrointestinal agent
 DG01646  Proton pump inhibitor (PPI)
 DG01975  Agents for peptic ulcer
  DG01646  Proton pump inhibitor (PPI)
Cyp substrate
 DG01639  CYP2C19 substrate
 DG01633  CYP3A substrate
Cyp inducer
 DG01637  CYP1A2 inducer
Remark
ATC code: A02BC05
Chemical structure group: DG00023
Product (DG00023): D01984<JP/US> D04056<US> D10120<US>
Efficacy
Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
  Disease
Gastroesophageal reflux disease [DS:H01602]
Gastric ulcer [DS:H01634]
Duodenal ulcer [DS:H01634]
Zollinger-Ellison syndrome [DS:H01522]
Comment
Benzimidazole derivative
Target
ATP4 [HSA:495 496] [KO:K01542 K01543]
  Pathway
hsa04966  Collecting duct acid secretion
hsa04971  Gastric acid secretion
Metabolism
Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
Interaction
Drug interaction
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
      D10120  Esomeprazole strontium (USAN) <US>
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Proton Pump Inhibitors
   Esomeprazole
    D10120  Esomeprazole strontium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP4
     D10120  Esomeprazole strontium (USAN) <US>
Drug classes of therapeutic agents [br08360.html]
 Gastrointestinal agents
  D10120
Pharmacogenomic biomarkers in FDA drug labels [br08341.html]
 Polymorphisms and germline mutations
  D10120
BRITE hierarchy
Other DBs
CAS: 934714-36-0
PubChem: 135626838
ChEMBL: CHEMBL2146140
LigandBox: D10120
LinkDB All DBs
KCF data Show

ATOM        53
            1   C8x C    19.5300  -19.3200
            2   C8y C    19.5300  -20.7200
            3   C8x C    20.7900  -21.4200
            4   C8x C    20.7900  -18.6200
            5   C8y C    21.9800  -19.3200
            6   C8y C    21.9800  -20.7200
            7   N5x N    23.3100  -21.2100
            8   C8y C    24.1500  -20.0200
            9   N4x N    23.3100  -18.9000 #-
            10  S4a S    25.5500  -20.0200
            11  C1b C    26.2500  -21.3500
            12  C8y C    27.6500  -21.3500
            13  C8y C    28.3500  -22.5400
            14  C8y C    29.7500  -22.5400
            15  C8y C    30.3800  -21.3500
            16  C8x C    29.7500  -20.0900
            17  N5x N    28.3500  -20.0900
            18  C1a C    31.8500  -21.3500
            19  O2a O    30.4500  -23.7300
            20  C1a C    31.8500  -23.7300
            21  C1a C    27.6500  -23.7300
            22  O3c O    26.2500  -18.9000
            23  O2a O    18.3400  -21.4200
            24  C1a C    17.1500  -20.7200
            25  Z   Sr   36.1200  -19.4600 #2+
            26  O0  O    38.5700  -24.3600
            27  C8x C    19.5300  -19.3200
            28  C8x C    20.7900  -18.6200
            29  C8y C    21.9800  -19.3200
            30  C8y C    21.9800  -20.7200
            31  C8x C    20.7900  -21.4200
            32  C8y C    19.5300  -20.7200
            33  O2a O    18.3400  -21.4200
            34  C1a C    17.1500  -20.7200
            35  N5x N    23.3100  -21.2100
            36  C8y C    24.1500  -20.0200
            37  S4a S    25.5500  -20.0200
            38  C1b C    26.2500  -21.3500
            39  C8y C    27.6500  -21.3500
            40  C8y C    28.3500  -22.5400
            41  C8y C    29.7500  -22.5400
            42  C8y C    30.3800  -21.3500
            43  C8x C    29.7500  -20.0900
            44  N5x N    28.3500  -20.0900
            45  C1a C    31.8500  -21.3500
            46  O2a O    30.4500  -23.7300
            47  C1a C    31.8500  -23.7300
            48  C1a C    27.6500  -23.7300
            49  O3c O    26.2500  -18.9000
            50  N4x N    23.3100  -18.9000 #-
            51  O0  O    38.5700  -24.3600
            52  O0  O    38.5700  -24.3600
            53  O0  O    38.5700  -24.3600
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    14.9800  -25.1300   14.9800  -16.3800
            1    33.8800  -16.3800   33.8800  -25.1300
            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    36.5400  -25.1300   36.5400  -23.5900
            2    39.1300  -23.5900   39.1300  -25.1300
            2  4
 ORIGINAL  2   26
 REPEAT    2   51  52  53

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