KEGG   DRUG: Gonadorelin diacetate
Entry
D03267                      Drug                                   

Name
Gonadorelin diacetate (JP17)
Formula
C55H75N17O13. (C2H4O2)2
Exact mass
1301.6153
Mol weight
1302.394
Structure
Simcomp
Class
Antineoplastic
 DG01494  Gonadotropin-releasing hormone receptor agonist
Remark
Therapeutic category: 2499 7223
ATC code: H01CA01 V04CM01
Chemical structure group: DG00499
Product (DG00499): D03267<JP>
Efficacy
Diagnostic (pituitary function determination), Gonadotropin-releasing hormone receptor agonist
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H01 PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
   H01C HYPOTHALAMIC HORMONES
    H01CA Gonadotropin-releasing hormones
     H01CA01 Gonadorelin
      D03267  Gonadorelin diacetate (JP17) <JP>
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CM Tests for fertility disturbances
     V04CM01 Gonadorelin
      D03267  Gonadorelin diacetate (JP17) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D03267  Gonadorelin diacetate (JP17)
 7  Agents not mainly for therapeutic purpose
  72  Intracorporeal diagnostic agents
   722  Various function testing reagents
    7223  Diagnostic reagents for endocrine function
     D03267  Gonadorelin diacetate (JP17)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D03267  Gonadorelin diacetate (JP17) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D03267  Gonadorelin acetate
Other DBs
PubChem: 17397420
DrugBank: DB00644
LigandBox: D03267
LinkDB
KCF data

ATOM        93
            1   O6a O     3.5909  -21.7939
            2   C6a C     4.7976  -21.0971
            3   C1a C     6.0043  -21.7939
            4   O6a O     4.7976  -19.7038
            5   C8y C    13.5062  -12.1075
            6   C8y C    13.0862  -13.4372
            7   C8y C    14.9059  -12.1075
            8   C8x C    12.8063  -10.8478
            9   C1b C    11.8965  -14.0671
            10  C8x C    14.2060  -14.2071
            11  N4x N    15.3258  -13.4372
            12  C8x C    15.6057  -10.9177
            13  C8x C    13.5062   -9.6580
            14  C1c C    11.8965  -15.4668
            15  C8x C    14.9059   -9.6580
            16  N1b N    10.7067  -16.1667
            17  C5a C    13.0862  -16.1667
            18  C5a C     9.5170  -15.4668
            19  N1b N    14.2760  -15.4668
            20  O5a O    13.0862  -17.5664
            21  C1c C     8.3272  -16.1667
            22  O5a O     9.5170  -14.0671
            23  C1c C    15.4658  -16.1667
            24  C1b C     8.3272  -17.5664
            25  N1b N     7.0675  -15.4668
            26  C5a C    16.6555  -15.4668
            27  C1b C    15.4658  -17.5664
            28  C8y C     9.5170  -18.2663
            29  C5a C     5.8777  -16.1667
            30  N1b N    17.8453  -16.1667
            31  O5a O    16.6555  -14.0671
            32  O1a O    16.6555  -18.1963
            33  C8x C    10.7767  -17.7764
            34  N5x N     9.5170  -19.6660
            35  C1y C     4.6879  -15.4668
            36  O5a O     5.8777  -17.5664
            37  C1c C    19.0351  -15.4668
            38  N4x N    11.6865  -18.8962
            39  C8x C    10.8467  -20.0159
            40  N1x N     4.6879  -14.1371
            41  C1x C     3.4282  -15.8868
            42  C1b C    19.0351  -14.0671
            43  C5a C    20.2248  -16.1667
            44  C5x C     3.4282  -13.7172
            45  C1x C     2.5883  -14.8370
            46  C8y C    20.2248  -13.3673
            47  N1b N    21.4146  -15.4668
            48  O5a O    20.2248  -17.4964
            49  O5x O     2.9383  -12.3875
            50  C8x C    21.4146  -14.0671
            51  C8x C    20.2248  -11.9675
            52  C1b C    22.6743  -16.1667
            53  C8x C    22.6743  -13.3673
            54  C8x C    21.4146  -11.2677
            55  C5a C    23.8642  -15.4668
            56  C8y C    22.6743  -11.9675
            57  N1b N    25.0540  -16.0967
            58  O5a O    23.8642  -14.0671
            59  O1a O    23.8642  -11.2677
            60  C1c C    26.2437  -15.4668
            61  C5a C    27.4335  -16.0967
            62  C1b C    26.2437  -14.0671
            63  N1b N    28.6232  -15.3969
            64  O5a O    27.4335  -17.4964
            65  C1c C    27.4335  -13.3673
            66  C1c C    29.8130  -16.0967
            67  C1a C    27.4335  -11.9675
            68  C1a C    28.6232  -14.0671
            69  C5a C    31.0028  -15.3969
            70  C1b C    29.8130  -17.4964
            71  N1y N    32.1225  -16.0967
            72  O5a O    31.0028  -14.0671
            73  C1b C    28.6232  -18.1963
            74  C1y C    33.5223  -16.0967
            75  C1x C    31.7726  -17.4264
            76  C1b C    28.6232  -19.5960
            77  C1x C    34.0122  -17.3565
            78  C5a C    34.7120  -15.3969
            79  C1x C    32.8924  -18.1963
            80  N1b N    27.4335  -20.2259
            81  N1b N    35.9018  -16.0967
            82  O5a O    34.7120  -13.9971
            83  C2c C    26.2437  -19.5960
            84  N1a N    26.2437  -18.1963
            85  N2a N    24.9840  -20.2259
            86  C1b C    37.1218  -15.3989
            87  C5a C    38.3155  -16.0947
            88  N1a N    39.5092  -15.4119
            89  O5a O    38.3099  -17.4999
            90  O6a O     3.5909  -21.7939
            91  C6a C     4.7976  -21.0971
            92  C1a C     6.0043  -21.7939
            93  O6a O     4.7976  -19.7038
BOND        96
            1     5   6 1
            2     5   7 2
            3     5   8 1
            4     6   9 1
            5     6  10 2
            6     7  11 1
            7     7  12 1
            8     8  13 2
            9    14   9 1 #Up
            10   12  15 2
            11   14  16 1
            12   14  17 1
            13   16  18 1
            14   17  19 1
            15   17  20 2
            16   18  21 1
            17   18  22 2
            18   19  23 1
            19   21  24 1 #Down
            20   21  25 1
            21   23  26 1
            22   23  27 1 #Down
            23   24  28 1
            24   25  29 1
            25   26  30 1
            26   26  31 2
            27   27  32 1
            28   28  33 2
            29   28  34 1
            30   35  29 1 #Down
            31   29  36 2
            32   30  37 1
            33   33  38 1
            34   34  39 2
            35   35  40 1
            36   35  41 1
            37   37  42 1 #Up
            38   37  43 1
            39   40  44 1
            40   41  45 1
            41   42  46 1
            42   43  47 1
            43   43  48 2
            44   44  49 2
            45   46  50 2
            46   46  51 1
            47   47  52 1
            48   50  53 1
            49   51  54 2
            50   52  55 1
            51   53  56 2
            52   55  57 1
            53   55  58 2
            54   56  59 1
            55   57  60 1
            56   60  61 1
            57   60  62 1 #Up
            58   61  63 1
            59   61  64 2
            60   62  65 1
            61   63  66 1
            62   65  67 1
            63   65  68 1
            64   66  69 1
            65   66  70 1 #Down
            66   69  71 1
            67   69  72 2
            68   70  73 1
            69   71  74 1
            70   71  75 1
            71   73  76 1
            72   74  77 1
            73   74  78 1 #Down
            74   75  79 1
            75   76  80 1
            76   78  81 1
            77   78  82 2
            78   80  83 1
            79   83  84 1
            80   83  85 2
            81   10  11 1
            82   13  15 1
            83   38  39 1
            84   44  45 1
            85   54  56 1
            86   77  79 1
            87   81  86 1
            88   86  87 1
            89   87  88 1
            90   87  89 2
            91    1   2 1
            92    2   3 1
            93    2   4 2
            94   90  91 1
            95   91  92 1
            96   91  93 2
BRACKET     1     2.1000  -22.7500    2.1000  -18.8300
            1     7.7700  -18.8300    7.7700  -22.7500
            1  2
 ORIGINAL  1    1   2   3   4
 REPEAT    1   90  91  92  93

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