KEGG   COMPOUND: C07671
Entry
C07671                      Compound                               

Name
Histrelin
Formula
C66H86N18O12
Exact mass
1322.6673
Mol weight
1323.5024
Structure
Remark
Same as: D02369
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)
Other DBs
CAS: 76712-82-8
PubChem: 9873
ChEBI: 5739
ChEMBL: CHEMBL1201255
NIKKAJI: J39.173E
LinkDB
KCF data

ATOM        96
            1   C8y C    12.3238  -12.7277
            2   C8y C    12.7678  -11.4045
            3   C1b C    11.1234  -13.4269
            4   C8x C    13.4482  -13.5592
            5   C8y C    14.1477  -11.4235
            6   C8x C    12.0876  -10.1948
            7   C1c C    11.1234  -14.8161
            8   N4x N    14.5824  -12.7466
            9   C8x C    14.8564  -10.2234
            10  C8x C    12.7867   -9.0040
            11  N1b N     9.9233  -15.5155
            12  C5a C    12.3238  -15.5155
            13  C8x C    14.1760   -9.0229
            14  C5a C     8.7136  -14.8161
            15  N1b N    13.5332  -14.8161
            16  O5a O    12.3238  -16.9047
            17  C1c C     7.5227  -15.5155
            18  O5a O     8.7136  -13.4269
            19  C1c C    14.7430  -15.5155
            20  C1b C     7.5227  -16.9047
            21  N1b N     6.3133  -14.8161
            22  C5a C    15.9433  -14.8161
            23  C1b C    14.7430  -16.9047
            24  C8y C     8.7136  -17.5945
            25  C5a C     5.1130  -15.5155
            26  N1b N    17.1339  -15.5155
            27  O5a O    15.9433  -13.4269
            28  O1a O    15.9433  -17.5945
            29  C8x C     9.9893  -17.0275
            30  N5x N     8.7344  -18.9837
            31  C1y C     3.9035  -14.8161
            32  O5a O     5.1130  -16.9047
            33  C1c C    18.3436  -14.8161
            34  N4x N    10.9156  -18.0670
            35  C8x C    10.2259  -19.2768
            36  C1x C     2.6464  -15.3738
            37  N1x N     3.7804  -13.4269
            38  C1b C    18.3436  -13.4269
            39  C5a C    19.5440  -15.5155
            40  C1x C     1.7203  -14.3343
            41  C5x C     2.4197  -13.1339
            42  C8y C    19.5441  -12.7277
            43  N1b N    20.7441  -14.8161
            44  O5a O    19.5440  -16.9047
            45  O5x O     1.8620  -11.8678
            46  C8x C    20.7345  -13.4269
            47  C8x C    19.5344  -11.3385
            48  C1c C    21.9538  -15.5155
            49  C8x C    21.9442  -12.7277
            50  C8x C    20.7345  -10.6580
            51  C1b C    21.9538  -17.7080
            52  C5a C    23.1539  -14.8161
            53  C8y C    21.9442  -11.3385
            54  C8y C    20.7441  -18.4074
            55  N1b N    24.3541  -15.5155
            56  O5a O    23.1539  -13.4269
            57  O1a O    23.1444  -10.6580
            58  C8x C    19.3643  -18.1238
            59  N5x N    20.8954  -19.7870
            60  C1c C    25.5544  -14.8161
            61  N4y N    18.6744  -19.3431
            62  C8x C    19.6289  -20.3730
            63  C5a C    26.7546  -15.5155
            64  C1b C    25.5544  -13.4269
            65  C1b C    17.2852  -19.5037
            66  N1b N    27.9547  -14.8161
            67  O5a O    26.7546  -16.9047
            68  C1c C    26.7546  -12.7277
            69  C8y C    16.7278  -20.7794
            70  C1c C    29.1644  -15.5155
            71  C1a C    26.7546  -11.3385
            72  C1a C    27.9547  -13.4269
            73  C8x C    15.3385  -20.9400
            74  C8x C    17.5592  -21.9039
            75  C5a C    30.3742  -14.8161
            76  C1b C    29.1644  -16.9047
            77  C8x C    14.7808  -22.2254
            78  C8x C    17.0018  -23.1893
            79  N1y N    31.5742  -15.5155
            80  O5a O    30.3742  -13.4269
            81  C1b C    27.9547  -17.5945
            82  C8x C    15.6125  -23.3499
            83  C1y C    32.9635  -15.5666
            84  C1x C    31.1678  -16.8387
            85  C1b C    27.9547  -18.9837
            86  C1x C    33.4078  -16.8102
            87  C5a C    34.1636  -14.7972
            88  C1x C    32.2925  -17.6324
            89  N1b N    26.7546  -19.6832
            90  N1b N    35.3640  -15.4966
            91  O5a O    34.1636  -13.4080
            92  C2c C    25.5544  -18.9837
            93  C1b C    35.3544  -16.8858
            94  N1a N    24.3541  -19.6832
            95  N2a N    25.5544  -17.5945
            96  C1a C    36.5893  -17.6056
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
            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 #Up
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 1
            60   58  61 1
            61   59  62 2
            62   60  63 1
            63   60  64 1 #Up
            64   61  65 1
            65   63  66 1
            66   63  67 2
            67   64  68 1
            68   65  69 1
            69   66  70 1
            70   68  71 1
            71   68  72 1
            72   69  73 2
            73   69  74 1
            74   70  75 1
            75   70  76 1 #Down
            76   73  77 1
            77   74  78 2
            78   75  79 1
            79   75  80 2
            80   76  81 1
            81   77  82 2
            82   79  83 1
            83   79  84 1
            84   81  85 1
            85   83  86 1
            86   83  87 1 #Down
            87   84  88 1
            88   85  89 1
            89   87  90 1
            90   87  91 2
            91   89  92 1
            92   90  93 1
            93   92  94 1
            94   92  95 2
            95    5   8 1
            96   10  13 1
            97   34  35 1
            98   40  41 1
            99   50  53 1
            100  61  62 1
            101  78  82 1
            102  86  88 1
            103  93  96 1

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