KEGG   DRUG: Gonadorelin hydrochloride
Entry
D00988                      Drug                                   

Name
Gonadorelin hydrochloride (USP);
Factrel (TN)
Formula
C55H75N17O13. xHCl
Structure
Simcomp
Class
Antineoplastic
 DG01494  Gonadotropin-releasing hormone receptor agonist
Remark
ATC code: H01CA01 V04CM01
Chemical structure group: DG00499
Product (DG00499): D03267<JP>
Efficacy
Gonadotropin-releasing hormone receptor agonist
Comment
synthetic gonadotropin-releasing hormone
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
      D00988  Gonadorelin hydrochloride (USP)
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CM Tests for fertility disturbances
     V04CM01 Gonadorelin
      D00988  Gonadorelin hydrochloride (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D00988  Gonadorelin hydrochloride (USP)
Other DBs
CAS: 51952-41-1
PubChem: 7848051
ChEBI: 5521
ChEMBL: CHEMBL1200516
DrugBank: DB00644
LigandBox: D00988
NIKKAJI: J2.200.282A
LinkDB
KCF data

ATOM        86
            1   X   Cl   33.0404  -12.9694
            2   C8y C    12.8828  -12.9335
            3   C8y C    12.4420  -14.2464
            4   C8y C    14.2706  -12.9335
            5   C8x C    12.1983  -11.7052
            6   C1b C    11.2512  -14.9308
            7   C8x C    13.5671  -15.0714
            8   N4x N    14.6924  -14.2651
            9   C8x C    14.9831  -11.7427
            10  C8x C    12.9016  -10.5050
            11  C1c C    11.2607  -16.3185
            12  C8x C    14.2986  -10.5238
            13  N1b N    10.0509  -17.0124
            14  C5a C    12.4515  -17.0029
            15  C5a C     8.8602  -16.3280
            16  N1b N    13.6422  -16.3185
            17  O5a O    12.4515  -18.3908
            18  C1c C     7.6694  -17.0217
            19  O5a O     8.8602  -14.9401
            20  C1c C    14.8332  -16.9937
            21  C1b C     7.6694  -18.4001
            22  N1b N     6.4691  -16.3372
            23  C5a C    16.0428  -16.3092
            24  C1b C    14.8425  -18.3813
            25  C8y C     8.8697  -19.0847
            26  C5a C     5.2689  -17.0312
            27  N1b N    17.2243  -16.9844
            28  O5a O    16.0428  -14.9213
            29  O1a O    16.0428  -19.0659
            30  C8x C    10.1719  -18.6284
            31  N4x N     8.9158  -20.4774
            32  C1y C     4.0874  -16.3372
            33  O5a O     5.2689  -18.4188
            34  C1c C    18.4246  -16.2997
            35  N5x N    11.0274  -19.7120
            36  C8x C    10.2419  -20.8702
            37  N1x N     4.0641  -14.9619
            38  C1x C     2.7788  -16.7637
            39  C1b C    18.4246  -14.9120
            40  C5a C    19.6341  -16.9844
            41  C5x C     2.7670  -14.5570
            42  C1x C     1.9751  -15.6736
            43  C8y C    19.6341  -14.2088
            44  N1b N    20.8155  -16.2809
            45  O5a O    19.6341  -18.3625
            46  O5x O     2.3264  -13.2305
            47  C8x C    20.8155  -14.9120
            48  C8x C    19.6153  -12.8209
            49  C1b C    22.0155  -16.9749
            50  C8x C    22.0155  -14.2088
            51  C8x C    20.8060  -12.1365
            52  C5a C    23.2066  -16.2809
            53  C8y C    22.0155  -12.8209
            54  N1b N    24.4070  -16.9656
            55  O5a O    23.2066  -14.9025
            56  O1a O    23.2066  -12.1270
            57  C1c C    25.5977  -16.2809
            58  C5a C    26.8073  -16.9469
            59  C1b C    25.5977  -14.8933
            60  N1b N    28.0075  -16.2717
            61  O5a O    26.8073  -18.3440
            62  C1c C    26.8073  -14.1901
            63  C1c C    29.1890  -16.9469
            64  C1a C    26.7980  -12.8022
            65  C1a C    28.0075  -14.8933
            66  C5a C    30.3893  -16.2622
            67  C1b C    29.1890  -18.3440
            68  N1y N    31.5238  -16.9469
            69  O5a O    30.3893  -14.8838
            70  C1b C    28.0075  -19.0190
            71  C1y C    32.9114  -16.9094
            72  C1x C    31.1300  -18.2690
            73  C1b C    28.0075  -20.4068
            74  C1x C    33.3710  -18.2127
            75  C5a C    34.1117  -16.2154
            76  C1x C    32.2645  -19.0565
            77  N1b N    26.7980  -21.1005
            78  N1b N    35.3027  -16.9094
            79  O5a O    34.1117  -14.8275
            80  C2c C    25.5882  -20.4068
            81  N1a N    25.5882  -19.0097
            82  N2a N    24.3787  -21.1005
            83  C1b C    36.4886  -16.2335
            84  C5a C    37.6860  -16.9338
            85  N1a N    38.8800  -16.2533
            86  O5a O    37.6782  -18.3399
BOND        90
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9    11   6 1 #Up
            10    9  12 2
            11   11  13 1
            12   11  14 1
            13   13  15 1
            14   14  16 1
            15   14  17 2
            16   15  18 1
            17   15  19 2
            18   16  20 1
            19   18  21 1 #Down
            20   18  22 1
            21   20  23 1
            22   20  24 1 #Down
            23   21  25 1
            24   22  26 1
            25   23  27 1
            26   23  28 2
            27   24  29 1
            28   25  30 2
            29   25  31 1
            30   32  26 1 #Down
            31   26  33 2
            32   27  34 1
            33   30  35 1
            34   31  36 1
            35   32  37 1
            36   32  38 1
            37   34  39 1 #Up
            38   34  40 1
            39   37  41 1
            40   38  42 1
            41   39  43 1
            42   40  44 1
            43   40  45 2
            44   41  46 2
            45   43  47 2
            46   43  48 1
            47   44  49 1
            48   47  50 1
            49   48  51 2
            50   49  52 1
            51   50  53 2
            52   52  54 1
            53   52  55 2
            54   53  56 1
            55   54  57 1
            56   57  58 1
            57   57  59 1 #Up
            58   58  60 1
            59   58  61 2
            60   59  62 1
            61   60  63 1
            62   62  64 1
            63   62  65 1
            64   63  66 1
            65   63  67 1 #Down
            66   66  68 1
            67   66  69 2
            68   67  70 1
            69   68  71 1
            70   68  72 1
            71   70  73 1
            72   71  74 1
            73   71  75 1 #Down
            74   72  76 1
            75   73  77 1
            76   75  78 1
            77   75  79 2
            78   77  80 1
            79   80  81 1
            80   80  82 2
            81    7   8 1
            82   10  12 1
            83   35  36 2
            84   41  42 1
            85   51  53 1
            86   74  76 1
            87   78  83 1
            88   83  84 1
            89   84  85 1
            90   84  86 2
BRACKET     1    31.5700  -13.8600   31.5700  -12.0400
            1    33.8100  -12.0400   33.8100  -13.8600
            1  x
 ORIGINAL  1    1
 REPEAT    1

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