KEGG   DRUG: Histrelin acetate
Entry
D02116                      Drug                                   

Name
Histrelin acetate;
Vantas (TN);
Supprelin (TN)
Product
Formula
C66H86N18O12. C2H4O2. H2O
Exact mass
1400.699
Mol weight
1401.5697
Structure
Simcomp
Class
Antineoplastic
 DG01494  Gonadotropin-releasing hormone receptor agonist
Remark
ATC code: L02AE05
Chemical structure group: DG00733
Product (DG00733): D02116<US>
Efficacy
Antineoplastic, Gonadotropin-releasing hormone receptor agonist
  Disease
Prostate cancer [DS:H00024]
Central precocious puberty [DS:H02018]
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]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02A HORMONES AND RELATED AGENTS
    L02AE Gonadotropin releasing hormone analogues
     L02AE05 Histrelin
      D02116  Histrelin acetate <US>
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D02116  Histrelin acetate <US>
Other DBs
PubChem: 7849177
ChEBI: 63530
LigandBox: D02116
LinkDB
KCF data

ATOM        101
            1   C6a C    43.7148  -24.1887
            2   C1a C    44.9295  -24.8900
            3   O6a O    42.5000  -24.8900
            4   O6a O    43.7148  -22.7861
            5   O0  O    39.3057  -25.0156
            6   C8y C    18.8342  -16.1027
            7   C8y C    19.3243  -14.7725
            8   C1b C    17.6440  -16.8029
            9   C8x C    19.9544  -16.9429
            10  C8y C    20.6546  -14.7725
            11  C8x C    18.6242  -13.5822
            12  C1c C    17.6440  -18.2032
            13  N4x N    21.1447  -16.1728
            14  C8x C    21.3547  -13.6522
            15  C8x C    19.3243  -12.3920
            16  N1b N    16.4537  -18.9033
            17  C5a C    18.8342  -18.9033
            18  C8x C    20.7246  -12.3920
            19  C5a C    15.2635  -18.2032
            20  N1b N    20.0945  -18.2032
            21  O5a O    18.8342  -20.3036
            22  C1c C    14.0732  -18.9033
            23  O5a O    15.2635  -16.8029
            24  C1c C    21.2847  -18.9033
            25  C1b C    14.0732  -20.3036
            26  N1b N    12.8130  -18.2032
            27  C5a C    22.4750  -18.2032
            28  C1b C    21.2847  -20.3036
            29  C8y C    15.2635  -21.0038
            30  C5a C    11.6227  -18.9033
            31  N1b N    23.6652  -18.9033
            32  O5a O    22.4750  -16.8029
            33  O1a O    22.4750  -21.0038
            34  C8x C    16.5237  -20.4436
            35  N5x N    15.2635  -22.4041
            36  C1y C    10.4325  -18.2032
            37  O5a O    11.6227  -20.3036
            38  C1c C    24.8555  -18.2032
            39  N4x N    17.4339  -21.3538
            40  C8x C    16.8038  -22.6141
            41  C1x C     9.2422  -18.7633
            42  N1x N    10.4325  -16.8029
            43  C1b C    24.8555  -16.8029
            44  C5a C    26.1157  -18.9033
            45  C1x C     8.2620  -17.7131
            46  C5x C     8.9622  -16.5228
            47  C8y C    26.1157  -16.1027
            48  N1b N    27.3060  -18.2032
            49  O5a O    26.1157  -20.3036
            50  O5x O     8.4020  -15.2626
            51  C8x C    27.3060  -16.8029
            52  C8x C    26.1157  -14.7024
            53  C1c C    28.4962  -18.9033
            54  C8x C    28.4962  -16.1027
            55  C8x C    27.3060  -14.0723
            56  C5a C    29.6865  -18.2032
            57  C8y C    28.4962  -14.7024
            58  N1b N    30.8767  -18.9033
            59  O5a O    29.6865  -16.8029
            60  O1a O    29.6865  -14.0723
            61  C1c C    32.0670  -18.2032
            62  C5a C    33.3272  -18.9033
            63  C1b C    32.0670  -16.8029
            64  N1b N    34.5175  -18.2032
            65  O5a O    33.3272  -20.3036
            66  C1c C    33.3272  -16.1027
            67  C1c C    35.7077  -18.9033
            68  C1a C    33.3272  -14.7024
            69  C1a C    34.5175  -16.8029
            70  C5a C    36.8980  -18.2032
            71  C1b C    35.7077  -20.3036
            72  N1y N    38.0882  -18.9033
            73  O5a O    36.8980  -16.8029
            74  C1b C    34.5175  -21.0038
            75  C1y C    39.4885  -18.9033
            76  C1x C    37.7381  -20.2336
            77  C1b C    34.5175  -22.4041
            78  C1x C    39.9786  -20.2336
            79  C5a C    40.7488  -18.2032
            80  C1x C    38.8584  -21.0038
            81  N1b N    33.3272  -23.1042
            82  N1b N    41.9390  -18.9033
            83  O5a O    40.7488  -16.8029
            84  C2c C    32.0670  -22.4041
            85  N1a N    30.8767  -23.1042
            86  N2a N    32.0670  -21.0038
            87  C1b C    28.4962  -20.7937
            88  C8y C    27.3060  -21.4939
            89  C8x C    25.9757  -21.0738
            90  N4y N    25.2055  -22.2640
            91  C8x C    26.0457  -23.3142
            92  N5x N    27.3060  -22.8942
            93  C1b C    23.8052  -22.2640
            94  C8y C    23.1051  -23.5243
            95  C8x C    21.7048  -23.5243
            96  C8x C    21.0047  -24.7845
            97  C8x C    21.7748  -25.9748
            98  C8x C    23.1751  -25.9748
            99  C8x C    23.8753  -24.7145
            100 C1b C    43.1293  -18.2032
            101 C1a C    44.3195  -18.9033
BOND        106
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     6   7 1
            5     6   8 1
            6     6   9 2
            7     7  10 2
            8     7  11 1
            9     8  12 1
            10    9  13 1
            11   10  14 1
            12   11  15 2
            13   12  16 1 #Up
            14   12  17 1
            15   14  18 2
            16   16  19 1
            17   17  20 1
            18   17  21 2
            19   22  19 1 #Down
            20   19  23 2
            21   20  24 1
            22   22  25 1
            23   22  26 1
            24   24  27 1
            25   24  28 1 #Down
            26   25  29 1
            27   26  30 1
            28   27  31 1
            29   27  32 2
            30   28  33 1
            31   29  34 2
            32   29  35 1
            33   36  30 1 #Down
            34   30  37 2
            35   31  38 1
            36   34  39 1
            37   35  40 2
            38   36  41 1
            39   36  42 1
            40   38  43 1 #Up
            41   38  44 1
            42   41  45 1
            43   42  46 1
            44   43  47 1
            45   44  48 1
            46   44  49 2
            47   46  50 2
            48   47  51 2
            49   47  52 1
            50   48  53 1
            51   51  54 1
            52   52  55 2
            53   53  56 1
            54   54  57 2
            55   56  58 1
            56   56  59 2
            57   57  60 1
            58   58  61 1
            59   61  62 1
            60   61  63 1 #Up
            61   62  64 1
            62   62  65 2
            63   63  66 1
            64   64  67 1
            65   66  68 1
            66   66  69 1
            67   67  70 1
            68   67  71 1 #Down
            69   70  72 1
            70   70  73 2
            71   71  74 1
            72   72  75 1
            73   72  76 1
            74   74  77 1
            75   75  78 1
            76   75  79 1 #Down
            77   76  80 1
            78   77  81 1
            79   79  82 1
            80   79  83 2
            81   81  84 1
            82   84  85 1
            83   84  86 2
            84   10  13 1
            85   15  18 1
            86   39  40 1
            87   45  46 1
            88   55  57 1
            89   78  80 1
            90   53  87 1 #Up
            91   87  88 1
            92   88  89 2
            93   89  90 1
            94   90  91 1
            95   91  92 2
            96   88  92 1
            97   90  93 1
            98   93  94 1
            99   94  95 2
            100  95  96 1
            101  96  97 2
            102  97  98 1
            103  98  99 2
            104  94  99 1
            105  82 100 1
            106 100 101 1

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