KEGG   DRUG: Dinoprostone betadex
Entry
D03269                      Drug                                   

Name
Dinoprostone betadex (JAN);
Prostarmon E (TN)
Formula
(C42H70O35)x. C20H32O5
Structure
Simcomp
Class
Other
 DG01961  Prostaglandin derivative
  DG01959  Prostaglandin E2 derivative
 DG02573  Prostanoid derivative
  DG01961  Prostaglandin derivative
   DG01959  Prostaglandin E2 derivative
Remark
ATC code: G02AD02
Chemical structure group: DG00448
Product (DG00448): D00079<JP/US>
Efficacy
Oxytocic, Prostaglandin E2 receptor agonist
Target
PTGER2 [HSA:5732] [KO:K04259]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07035  Prostaglandins
map07228  Eicosanoid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AD Prostaglandins
     G02AD02 Dinoprostone
      D03269  Dinoprostone betadex (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Prostaglandin
    PTGER2
     D03269  Dinoprostone betadex (JAN)
Other DBs
PubChem: 17397421
DrugBank: DB00917
LigandBox: D03269
LinkDB
KCF data

ATOM        102
            1   C1y C    47.9500  -19.1800
            2   C1y C    46.6200  -19.1100
            3   C1y C    48.5800  -20.3700
            4   O2x O    45.9200  -20.3000
            5   C1b C    45.9200  -17.9900
            6   C1y C    47.8800  -21.4900
            7   O1a O    49.9800  -20.3700
            8   C1y C    46.6200  -21.4900
            9   O1a O    44.4500  -17.9900
            10  O1a O    48.5800  -22.6800
            11  O2a O    45.9900  -22.8200
            12  C1y C    42.4200  -22.8200
            13  O2a O    48.5800  -17.8500
            14  C1y C    46.5500  -14.4900
            15  O1a O    49.9100  -15.5400
            16  C1y C    48.5100  -15.5400
            17  C1y C    47.8800  -16.7300
            18  C1y C    47.8800  -14.4900
            19  O2x O    46.5500  -16.7300
            20  O1a O    48.5800  -13.2300
            21  C1y C    45.9200  -15.6100
            22  C1b C    44.5900  -15.6100
            23  O1a O    43.9600  -16.8000
            24  O2a O    45.8500  -13.3000
            25  C1y C    42.2800  -11.2700
            26  C1y C    42.2800  -12.6000
            27  C1y C    43.4700  -10.6400
            28  O2x O    43.4000  -13.3000
            29  C1b C    41.0900  -13.3000
            30  C1y C    44.5900  -11.3400
            31  O1a O    43.5400   -9.2400
            32  C1y C    44.5900  -12.6000
            33  O1a O    41.0900  -14.7700
            34  O1a O    45.7800  -10.6400
            35  O2a O    41.1600  -10.5700
            36  O2a O    36.3300  -13.4400
            37  C1y C    37.5900  -12.5300
            38  C1y C    38.6400  -13.2300
            39  C1y C    37.5900  -11.2000
            40  O2x O    39.9000  -12.6700
            41  C1b C    38.7100  -14.6300
            42  C1y C    38.7800  -10.5700
            43  O1a O    36.4700  -10.4300
            44  C1y C    39.9000  -11.2700
            45  O1a O    39.6200  -15.5400
            46  O1a O    38.7800   -9.2400
            47  O2a O    33.8100  -18.2700
            48  C1y C    34.5100  -17.0100
            49  C1y C    35.7700  -17.0100
            50  C1y C    33.8100  -15.8900
            51  O2x O    36.4700  -15.8200
            52  C1b C    36.4700  -18.1300
            53  C1y C    34.4400  -14.7000
            54  O1a O    32.4100  -15.8200
            55  C1y C    35.7000  -14.7000
            56  O1a O    33.6700  -13.5800
            57  C1y C    41.7200  -24.0100
            58  C1y C    41.7200  -21.8400
            59  O2x O    40.5300  -24.0100
            60  C1b C    42.4900  -24.9200
            61  C1y C    40.4600  -21.8400
            62  O1a O    42.2800  -20.5800
            63  C1y C    39.8300  -22.8900
            64  O1a O    41.7900  -26.1800
            65  O1a O    39.7600  -20.6500
            66  O2a O    36.4700  -22.8900
            67  C1y C    35.8400  -21.6300
            68  O1a O    32.4800  -20.5800
            69  C1y C    33.8800  -20.5800
            70  C1y C    34.5100  -19.4600
            71  C1y C    34.5100  -21.6300
            72  O2x O    35.8400  -19.4600
            73  O1a O    33.8100  -22.8900
            74  C1y C    36.4700  -20.5800
            75  C1b C    37.8000  -20.5800
            76  O1a O    38.4300  -19.3900
            77  O1a O    37.9400  -18.1300
            78  C1y C    15.7500  -17.2900
            79  C1y C    15.7500  -18.6900
            80  C5x C    14.4200  -16.8700
            81  C1b C    17.1500  -16.0300
            82  C1y C    14.4900  -19.1100
            83  C2b C    16.9400  -19.3900
            84  C1x C    13.6500  -17.9900
            85  O5x O    14.0000  -15.5400
            86  C2b C    18.3400  -16.7300
            87  O1a O    14.0000  -20.4400
            88  C2b C    18.1300  -18.6900
            89  C2b C    19.7400  -16.7300
            90  C1c C    19.3200  -19.3900
            91  C1b C    20.9300  -16.0300
            92  C1b C    20.5100  -18.6900
            93  O1a O    19.3200  -20.7200
            94  C1b C    22.0500  -16.7300
            95  C1b C    21.7000  -19.3900
            96  C1b C    23.2400  -16.0300
            97  C1b C    22.8900  -18.6900
            98  C6a C    24.4300  -16.7300
            99  C1b C    24.0800  -19.3900
            100 O6a O    25.6900  -16.0300
            101 O6a O    24.4300  -18.1300
            102 C1a C    25.2700  -18.6900
BOND        109
            1    12  11 1 #Down
            2    21  22 1 #Down
            3    22  23 1
            4    17  13 1 #Up
            5    37  36 1 #Up
            6    37  38 1
            7    37  39 1
            8    38  40 1
            9    38  41 1 #Down
            10   39  42 1
            11   39  43 1 #Down
            12   40  44 1
            13   41  45 1
            14   42  46 1 #Up
            15   44  35 1 #Up
            16   42  44 1
            17    1   2 1
            18   14  24 1 #Up
            19    1   3 1
            20    2   4 1
            21    2   5 1 #Down
            22    3   6 1
            23    3   7 1 #Down
            24    4   8 1
            25    5   9 1
            26    6  10 1 #Up
            27   48  47 1 #Up
            28   48  49 1
            29   48  50 1
            30   49  51 1
            31   49  52 1 #Down
            32   50  53 1
            33   50  54 1 #Down
            34   51  55 1
            35   53  56 1 #Up
            36   53  55 1
            37    6   8 1
            38   16  15 1 #Up
            39   25  26 1
            40   25  27 1
            41   26  28 1
            42   26  29 1 #Down
            43   27  30 1
            44   27  31 1 #Down
            45   28  32 1
            46   29  33 1
            47   12  57 1
            48   12  58 1
            49   57  59 1
            50   57  60 1 #Up
            51   58  61 1
            52   58  62 1 #Up
            53   59  63 1
            54   60  64 1
            55   61  65 1 #Down
            56   63  66 1 #Down
            57   61  63 1
            58   30  34 1 #Up
            59   67  66 1 #Up
            60   32  24 1 #Up
            61   30  32 1
            62   16  17 1
            63   25  35 1 #Up
            64   16  18 1
            65   17  19 1
            66   18  14 1
            67   69  68 1 #Up
            68   69  70 1
            69   69  71 1
            70   70  72 1
            71   71  67 1
            72   71  73 1 #Down
            73   72  74 1
            74   67  74 1
            75   18  20 1 #Down
            76   74  75 1 #Down
            77   19  21 1
            78   75  76 1
            79   70  47 1 #Up
            80   55  36 1 #Up
            81    1  13 1 #Up
            82    8  11 1 #Up
            83   14  21 1
            84   52  77 1
            85   78  79 1
            86   78  80 1
            87   78  81 1 #Down
            88   79  82 1
            89   79  83 1 #Up
            90   80  84 1
            91   80  85 2
            92   81  86 1
            93   82  87 1 #Down
            94   83  88 2
            95   86  89 2
            96   88  90 1
            97   89  91 1
            98   90  92 1
            99   90  93 1 #Down
            100  91  94 1
            101  92  95 1
            102  94  96 1
            103  95  97 1
            104  96  98 1
            105  97  99 1
            106  98 100 1
            107  98 101 2
            108  99 102 1
            109  82  84 1
BRACKET     1    30.2400  -27.7900   30.2400   -7.4900
            1    52.7800   -7.4900   52.7800  -27.7900
            1  x
 ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            1   65  66  67  68  69  70  71  72  73  74  75  76  77
 REPEAT    1

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