KEGG   DRUG: Lutrelin acetate
Entry
D04823                      Drug                                   

Name
Lutrelin acetate (USAN)
Formula
C65H85N17O12. C2H4O2
Exact mass
1355.6775
Mol weight
1356.5291
Structure
Simcomp
Class
Antineoplastic
 DG01494  Gonadotropin-releasing hormone receptor agonist
Efficacy
Gonadotropin-releasing hormone receptor agonist
Comment
LHRH-release-stimulating peptide
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D04823  Lutrelin acetate (USAN)
Other DBs
CAS: 83784-18-3
PubChem: 47206609
ChEMBL: CHEMBL3989436
LigandBox: D04823
LinkDB
KCF data

ATOM        98
            1   C8y C    22.1200  -13.9300
            2   C8y C    22.5400  -12.6000
            3   C1b C    20.9300  -14.6300
            4   C8x C    23.1700  -14.7700
            5   C8y C    23.8700  -12.6000
            6   C8x C    21.9100  -11.4100
            7   C1c C    20.9300  -16.0300
            8   N4x N    24.2900  -13.9300
            9   C8x C    24.5700  -11.4100
            10  C8x C    22.6100  -10.2200
            11  N1b N    19.7400  -16.7300
            12  C5a C    22.1200  -16.7300
            13  C8x C    23.9400  -10.2200
            14  C5a C    18.4800  -16.0300
            15  N1b N    23.2400  -16.0300
            16  O5a O    22.1200  -18.0600
            17  C1c C    17.2900  -16.7300
            18  O5a O    18.4800  -14.6300
            19  C1c C    24.5000  -16.7300
            20  C1b C    17.2900  -18.0600
            21  N1b N    16.1000  -16.0300
            22  C5a C    25.6900  -16.0300
            23  C1b C    24.5000  -18.0600
            24  C8y C    18.4800  -18.9000
            25  C5a C    14.8400  -16.7300
            26  N1b N    26.8800  -16.7300
            27  O5a O    25.6900  -14.6300
            28  N4x N    18.4800  -20.3000
            29  C1y C    13.6500  -16.0300
            30  O5a O    14.8400  -18.0600
            31  C1c C    28.1400  -16.0300
            32  C1x C    12.5300  -16.8700
            33  N1x N    13.1600  -14.7000
            34  C1b C    28.1400  -14.6300
            35  C5a C    29.3300  -16.7300
            36  C1x C    11.4100  -16.0300
            37  C5x C    11.8300  -14.7000
            38  C8y C    29.2600  -13.9300
            39  N1b N    30.5900  -16.0300
            40  O5a O    29.3300  -18.0600
            41  O5x O    10.9900  -13.6500
            42  C8x C    30.5900  -14.6300
            43  C8x C    29.2600  -12.5300
            44  C1c C    31.8500  -16.7300
            45  C8x C    31.7800  -13.9300
            46  C8x C    30.5900  -11.8300
            47  C5a C    33.0400  -16.0300
            48  C8y C    31.7800  -12.5300
            49  N1c N    34.2300  -16.7300
            50  O5a O    33.0400  -14.6300
            51  O1a O    33.0400  -11.8300
            52  C1c C    35.4200  -16.0300
            53  C5a C    36.6100  -16.7300
            54  C1b C    35.4200  -14.6300
            55  N1b N    37.8000  -16.0300
            56  O5a O    36.6100  -18.0600
            57  C1c C    39.0600  -16.7300
            58  C5a C    40.3200  -16.0300
            59  C1b C    39.0600  -18.0600
            60  N1y N    41.5100  -16.7300
            61  O5a O    40.3200  -14.6300
            62  C1b C    37.8000  -18.9000
            63  C1y C    42.9100  -16.7300
            64  C1x C    41.0900  -18.0600
            65  C1b C    37.8000  -20.3000
            66  C1x C    43.3300  -17.9900
            67  C5a C    44.1000  -15.9600
            68  C1x C    42.2100  -18.9700
            69  N1b N    36.6100  -21.0000
            70  N1b N    45.2900  -16.6600
            71  O5a O    44.1000  -14.6300
            72  C2c C    35.4200  -20.3000
            73  N1a N    34.2300  -21.0000
            74  N2a N    35.4200  -18.9000
            75  C1a C    34.2300  -18.1300
            76  C1c C    36.6100  -13.9300
            77  C1a C    37.8000  -14.6300
            78  C1a C    36.6100  -12.5300
            79  C8x C    19.8100  -20.7200
            80  N5x N    20.5800  -19.6000
            81  C8x C    19.8100  -18.4100
            82  C1b C    46.4800  -16.0300
            83  C1a C    47.7400  -16.7300
            84  C1b C    31.8500  -18.7600
            85  C8y C    30.6600  -19.4600
            86  C8x C    29.5400  -18.6900
            87  N4x N    28.4200  -19.4600
            88  C8y C    28.8400  -20.7900
            89  C8y C    30.2400  -20.7900
            90  C8x C    28.1400  -21.9800
            91  C8x C    28.8400  -23.1700
            92  C8x C    30.2400  -23.1700
            93  C8x C    30.9400  -21.9800
            94  O1a O    23.2570  -18.7041
            95  C6a C    45.5596  -21.6375
            96  C1a C    46.7564  -22.3415
            97  O6a O    44.3628  -22.3415
            98  O6a O    45.5596  -20.2295
BOND        104
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     7   3 1 #Up
            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   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1 #Down
            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   24  28 1
            28   29  25 1 #Down
            29   25  30 2
            30   26  31 1
            31   29  32 1
            32   29  33 1
            33   31  34 1 #Up
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 2
            40   37  41 2
            41   38  42 2
            42   38  43 1
            43   39  44 1
            44   42  45 1
            45   43  46 2
            46   44  47 1
            47   45  48 2
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 1
            52   52  53 1
            53   52  54 1 #Up
            54   53  55 1
            55   53  56 2
            56   55  57 1
            57   57  58 1
            58   57  59 1 #Down
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   60  63 1
            63   60  64 1
            64   62  65 1
            65   63  66 1
            66   63  67 1 #Down
            67   64  68 1
            68   65  69 1
            69   67  70 1
            70   67  71 2
            71   69  72 1
            72   72  73 1
            73   72  74 2
            74    5   8 1
            75   10  13 1
            76   36  37 1
            77   46  48 1
            78   66  68 1
            79   49  75 1
            80   76  54 1
            81   76  77 1
            82   76  78 1
            83   28  79 1
            84   79  80 2
            85   80  81 1
            86   24  81 2
            87   70  82 1
            88   82  83 1
            89   44  84 1 #Up
            90   84  85 1
            91   85  86 2
            92   86  87 1
            93   87  88 1
            94   88  89 1
            95   85  89 1
            96   88  90 2
            97   90  91 1
            98   91  92 2
            99   92  93 1
            100  89  93 2
            101  23  94 1
            102  95  96 1
            103  95  97 1
            104  95  98 2

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