KEGG   DRUG: HistrelinHelp
Entry
D02369                      Drug                                   

Name
Histrelin (USAN/INN);
Vantas (TN)
Formula
C66H86N18O12
Exact mass
1322.6673
Mol weight
1323.5024
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01494  Gonadotropin-releasing hormone receptor agonist
Remark
Same as: C07671
ATC code: L02AE05
Chemical structure group: DG00733
Product (DG00733): D02116<US>
Efficacy
Antineoplastic, Gonadotropin-releasing hormone receptor agonist
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Interaction
Drug 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
      D02369  Histrelin (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D02369  Histrelin (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 76712-82-8
PubChem: 7849428
ChEBI: 5739
ChEMBL: CHEMBL1201255
LigandBox: D02369
NIKKAJI: J39.173E
LinkDB All DBs
KCF data Show

ATOM        96
            1   C8y C    12.3200  -12.7400
            2   C8y C    12.8100  -11.4100
            3   C1b C    11.1300  -13.4400
            4   C8x C    13.4400  -13.5800
            5   C8y C    14.1400  -11.4100
            6   C8x C    12.1100  -10.2200
            7   C1c C    11.1300  -14.8400
            8   N4x N    14.6300  -12.8100
            9   C8x C    14.8400  -10.2900
            10  C8x C    12.8100   -9.0300
            11  N1b N     9.9400  -15.5400
            12  C5a C    12.3200  -15.5400
            13  C8x C    14.2100   -9.0300
            14  C5a C     8.7500  -14.8400
            15  N1b N    13.5800  -14.8400
            16  O5a O    12.3200  -16.9400
            17  C1c C     7.5600  -15.5400
            18  O5a O     8.7500  -13.4400
            19  C1c C    14.7700  -15.5400
            20  C1b C     7.5600  -16.9400
            21  N1b N     6.3000  -14.8400
            22  C5a C    15.9600  -14.8400
            23  C1b C    14.7700  -16.9400
            24  C8y C     8.7500  -17.6400
            25  C5a C     5.1100  -15.5400
            26  N1b N    17.1500  -15.5400
            27  O5a O    15.9600  -13.4400
            28  O1a O    15.9600  -17.6400
            29  C8x C    10.0100  -17.0800
            30  N5x N     8.7500  -19.0400
            31  C1y C     3.9200  -14.8400
            32  O5a O     5.1100  -16.9400
            33  C1c C    18.3400  -14.8400
            34  N4x N    10.9200  -17.9900
            35  C8x C    10.2900  -19.2500
            36  C1x C     2.7300  -15.4000
            37  N1x N     3.9200  -13.4400
            38  C1b C    18.3400  -13.4400
            39  C5a C    19.6000  -15.5400
            40  C1x C     1.7500  -14.3500
            41  C5x C     2.4500  -13.1600
            42  C8y C    19.6000  -12.7400
            43  N1b N    20.7900  -14.8400
            44  O5a O    19.6000  -16.9400
            45  O5x O     1.8900  -11.9000
            46  C8x C    20.7900  -13.4400
            47  C8x C    19.6000  -11.3400
            48  C1c C    21.9800  -15.5400
            49  C8x C    21.9800  -12.7400
            50  C8x C    20.7900  -10.7100
            51  C5a C    23.1700  -14.8400
            52  C8y C    21.9800  -11.3400
            53  N1b N    24.3600  -15.5400
            54  O5a O    23.1700  -13.4400
            55  O1a O    23.1700  -10.7100
            56  C1c C    25.5500  -14.8400
            57  C5a C    26.8100  -15.5400
            58  C1b C    25.5500  -13.4400
            59  N1b N    28.0000  -14.8400
            60  O5a O    26.8100  -16.9400
            61  C1c C    26.8100  -12.7400
            62  C1c C    29.1900  -15.5400
            63  C1a C    26.8100  -11.3400
            64  C1a C    28.0000  -13.4400
            65  C5a C    30.3800  -14.8400
            66  C1b C    29.1900  -16.9400
            67  N1y N    31.5700  -15.5400
            68  O5a O    30.3800  -13.4400
            69  C1b C    28.0000  -17.6400
            70  C1y C    32.9700  -15.5400
            71  C1x C    31.2200  -16.8700
            72  C1b C    28.0000  -19.0400
            73  C1x C    33.4600  -16.8700
            74  C5a C    34.2300  -14.8400
            75  C1x C    32.3400  -17.6400
            76  N1b N    26.8100  -19.7400
            77  N1b N    35.4200  -15.5400
            78  O5a O    34.2300  -13.4400
            79  C2c C    25.5500  -19.0400
            80  N1a N    24.3600  -19.7400
            81  N2a N    25.5500  -17.6400
            82  C1b C    21.9800  -17.4300
            83  C8y C    20.7900  -18.1300
            84  C8x C    19.4600  -17.7100
            85  N4y N    18.6900  -18.9000
            86  C8x C    19.5300  -19.9500
            87  N5x N    20.7900  -19.5300
            88  C1b C    17.2900  -18.9000
            89  C8y C    16.5900  -20.1600
            90  C8x C    15.1900  -20.1600
            91  C8x C    14.4900  -21.4200
            92  C8x C    15.2600  -22.6100
            93  C8x C    16.6600  -22.6100
            94  C8x C    17.3600  -21.3500
            95  C1b C    36.6353  -14.8449
            96  C1a C    37.8237  -15.5377
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1 #Up
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   17  14 1 #Down
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   31  25 1 #Down
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1 #Up
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   53  56 1
            56   56  57 1
            57   56  58 1 #Up
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   59  62 1
            62   61  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 1 #Down
            66   65  67 1
            67   65  68 2
            68   66  69 1
            69   67  70 1
            70   67  71 1
            71   69  72 1
            72   70  73 1
            73   70  74 1 #Down
            74   71  75 1
            75   72  76 1
            76   74  77 1
            77   74  78 2
            78   76  79 1
            79   79  80 1
            80   79  81 2
            81    5   8 1
            82   10  13 1
            83   34  35 1
            84   40  41 1
            85   50  52 1
            86   73  75 1
            87   48  82 1 #Up
            88   82  83 1
            89   83  84 2
            90   84  85 1
            91   85  86 1
            92   86  87 2
            93   83  87 1
            94   85  88 1
            95   88  89 1
            96   89  90 2
            97   90  91 1
            98   91  92 2
            99   92  93 1
            100  93  94 2
            101  89  94 1
            102  77  95 1
            103  95  96 1

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