KEGG   DRUG: D10120Help
Entry
D10120                      Drug                                   

Name
Esomeprazole strontium (USAN);
Esomeprazole strontium tetrahydrate
Product
  Generic
Formula
(C17H18N3O3S)2. 4H2O. Sr
Exact mass
848.1616
Mol weight
848.4974
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of gastric acid disorders
Remark
ATC code: 
Drug group: 
Comment
proton-pump inhibitor (PPI)
Target
H+/K+ exchanging, alpha polypeptide inhibitor [HSA:495] [KO:K01542];
H+/K+ exchanging, beta polypeptide inhibitor [HSA:496] [KO:K01543]
  Pathway
hsa04966  Collecting duct acid secretion
hsa04971  Gastric acid secretion  
 
Metabolism
Enzyme: CYP2C19 [HSA:1557]
Interaction
Genomic biomarker: CYP2C19 [HSA:1557]
CYP inhibition: CYP2C19 [HSA:1557]
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)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   H+/K+ exchanging, polypeptide
    Esomeprazole
     D10120  Esomeprazole strontium (USAN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP2C19
   Esomeprazole
    D10120  Esomeprazole strontium (USAN)
 Inhbitors
  CYP2C19
   Esomeprazole
    D10120  Esomeprazole strontium (USAN)
 Inducers
  CYP1A2
   Esomeprazole
    D10120  Esomeprazole strontium (USAN)
BRITE hierarchy
Other DBs
CAS: 
934714-36-0
PubChem: 
LigandBox: 
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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