KEGG   DRUG: Esomeprazole sodiumHelp
Entry
D04056                      Drug                                   

Name
Esomeprazole sodium (USAN);
Nexium IV (TN)
Product
  Generic
Formula
C17H18N3O3S. Na
Exact mass
367.0967
Mol weight
367.3979
Structure
Mol fileKCF fileDB searchJmolKegDraw
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 inhibitor
 DG01933  CYP2C19 inhibitor
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 or duodenal ulcers [DS:H01634]
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
Structure map
map07038  Antiulcer drugs
map07233  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
      D04056  Esomeprazole sodium (USAN) <US>
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Proton Pump Inhibitors
   Esomeprazole
    D04056  Esomeprazole sodium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP4
     D04056  Esomeprazole sodium (USAN) <US>
Drug classes of therapeutic agents [br08360.html]
 Gastrointestinal agents
  D04056
Pharmacogenomic biomarkers in FDA drug labels [br08341.html]
 Polymorphisms and germline mutations
  D04056
BRITE hierarchy
Other DBs
CAS: 161796-78-7
PubChem: 17398018
ChEMBL: CHEMBL1200470
DrugBank: DB00736
LigandBox: D04056
LinkDB All DBs
KCF data Show

ATOM        25
            1   C8x C    22.6302  -20.2561
            2   C8y C    22.6302  -21.6581
            3   C8x C    23.8480  -22.3555
            4   C8x C    23.8480  -19.5516
            5   C8y C    25.0590  -20.2561
            6   C8y C    25.0531  -21.6615
            7   N5x N    26.3882  -22.0992
            8   C8y C    27.2216  -20.9643
            9   N4x N    26.3975  -19.8226 #-
            10  S4a S    28.6112  -20.9607
            11  C1b C    29.3087  -22.2423
            12  C8y C    30.7035  -22.2423
            13  C8y C    31.4043  -23.4514
            14  C8y C    32.7992  -23.4514
            15  C8y C    33.4933  -22.2423
            16  C8x C    32.7992  -21.0334
            17  N5x N    31.4043  -21.0334
            18  C1a C    34.8950  -22.2423
            19  O2a O    33.4966  -24.6663
            20  C1a C    34.8986  -24.6663
            21  C1a C    30.6999  -24.6663
            22  O3c O    29.3063  -19.8142
            23  O2a O    21.4225  -22.3560
            24  C1a C    20.2072  -21.6593
            25  Z   Na   26.3882  -17.7090 #+
BOND        26
            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

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