KEGG   DRUG: Phenbutazone sodium glycerate
Entry
D05451                      Drug                                   
Name
Phenbutazone sodium glycerate (USAN)
Formula
C19H19N2O2. C3H8O3. Na
Exact mass
422.1818
Mol weight
422.45
Structure
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01947  Anti-inflammatory drug, pyrazolone
   DG01949  Anti-inflammatory drug, phenylbutazones
Efficacy
Anti-inflammatory, COX inhibitor
Comment
Nonsteroidal anti-inflammatory drug (NSAID)
Pyrazolone derivative, phenylbutazone type
Target
PTGS1 (COX1) [HSA:5742] [KO:K00509]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
Brite
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
   DG01947  Anti-inflammatory drug, pyrazolone
    DG01949  Anti-inflammatory drug, phenylbutazones
     D05451  Phenbutazone sodium glycerate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D05451  Phenbutazone sodium glycerate (USAN)
    PTGS2 (COX2)
     D05451  Phenbutazone sodium glycerate (USAN)
Other DBs
CAS: 34214-49-8
PubChem: 47207120
LigandBox: D05451
LinkDB
KCF data

ATOM        30
            1   C1c C    17.7454   -7.5084
            2   C1b C    16.5287   -6.8122
            3   C1b C    18.9563   -6.8122
            4   O1a O    15.3178   -7.5084
            5   O1a O    20.1672   -7.5084
            6   O1a O    17.7473   -8.8896
            7   C8y C     9.2364   -6.5448
            8   C1b C    10.6392   -6.5448
            9   C8y C     8.3946   -5.4225
            10  N4y N     7.0854   -5.8434
            11  N4y N     7.0854   -7.2463
            12  C8y C     8.3946   -7.6671
            13  O1a O     8.8623   -8.9765 #-
            14  O5x O     8.8623   -4.1131
            15  C8x C     3.4379   -3.7390
            16  C8x C     3.4379   -5.1420
            17  C8x C     4.6537   -5.8434
            18  C8y C     5.8695   -5.1420
            19  C8x C     5.8695   -3.7390
            20  C8x C     4.6537   -3.0376
            21  C8x C     3.4379   -7.9477
            22  C8x C     3.4379   -9.3506
            23  C8x C     4.6537  -10.0520
            24  C8x C     5.8695   -9.3506
            25  C8y C     5.8695   -7.9477
            26  C8x C     4.6537   -7.2463
            27  C1b C    11.3407   -5.3299
            28  C1b C    12.7435   -5.3299
            29  C1a C    13.4454   -4.1143
            30  Z   Na   11.2700   -8.9600 #+
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     1   6 1
            6     7   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    7  12 2
            12   12  13 1
            13    9  14 2
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   18  10 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   21  26 1
            27   25  11 1
            28    8  27 1
            29   27  28 1
            30   28  29 1

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