KEGG   DRUG: Fertirelin acetate
Entry
D04174                      Drug                                   

Name
Fertirelin acetate (USAN)
Formula
C55H76N16O12. C2H4O2
Exact mass
1212.604
Mol weight
1213.3439
Structure
Simcomp
Class
Antineoplastic
 DG01494  Gonadotropin-releasing hormone receptor agonist
Remark
Chemical structure group: DG01346
Efficacy
Gonadotropin-releasing hormone receptor agonist (veterinary)
Comment
LHRH-release-stimulating peptide
Hormone (gonadotropin-releasing), veterinary
Target
GNRHR [KO:K04280]
  Pathway
ko04080  Neuroactive ligand-receptor interaction
ko04912  GnRH signaling pathway
Interaction
Brite
Animal drugs in Japan [BR:br08331]
 94  Agents for breeding
  941  Hormone preparations (except posterior-pituitary hormone and preparations)
   9419  Other hormone preparations
    D04174  Fertirelin acetate
Other DBs
CAS: 106756-71-2
PubChem: 47206120
ChEMBL: CHEMBL3989593
LigandBox: D04174
LinkDB
KCF data

ATOM        87
            1   C1a C    36.0354  -22.4886
            2   C6a C    37.2268  -21.7878
            3   O6a O    38.4181  -22.4886
            4   O6a O    37.2268  -20.4563
            5   C1y C     5.2562  -17.0875
            6   C5a C     6.5168  -17.7878
            7   N1b N     7.7073  -17.0875
            8   C1c C     8.8978  -17.7878
            9   C5a C    10.1584  -17.0875
            10  N1b N    11.3489  -17.7878
            11  C1c C    12.5394  -17.0875
            12  C5a C    13.8000  -17.7878
            13  N1b N    14.9905  -17.0875
            14  C1c C    16.1811  -17.7878
            15  C5a C    17.3716  -17.0875
            16  N1b N    18.6322  -17.7878
            17  C1c C    19.8227  -17.0875
            18  C5a C    21.0132  -17.7878
            19  N1b N    22.2738  -17.0875
            20  C1b C    23.5343  -17.7878
            21  C5a C    24.7249  -17.0875
            22  N1b N    25.9854  -17.7878
            23  C1c C    27.1760  -17.0875
            24  C5a C    28.3665  -17.7878
            25  N1b N    29.6271  -17.0875
            26  C1c C    30.8176  -17.7878
            27  C5a C    32.0081  -17.0875
            28  N1y N    33.2687  -17.7878
            29  O5a O    32.0081  -15.6868
            30  C1b C    30.8176  -19.1884
            31  C1y C    34.6693  -17.7878
            32  C1x C    35.1595  -19.1184
            33  C1x C    34.1091  -19.9587
            34  C1x C    32.8485  -19.1184
            35  O5a O    28.3665  -19.1884
            36  C1b C    27.1760  -15.6868
            37  C1c C    28.3665  -14.9865
            38  C1a C    29.5570  -15.6868
            39  C1a C    28.3665  -13.5859
            40  O5a O    24.7249  -15.6868
            41  O5a O    21.0132  -19.1884
            42  C1b C    19.8227  -15.6868
            43  C8y C    21.0833  -14.9865
            44  C8x C    22.2738  -15.6868
            45  C8x C    23.4643  -14.9865
            46  C8y C    23.4643  -13.5859
            47  C8x C    22.2738  -12.8856
            48  C8x C    21.0833  -13.5859
            49  O1a O    24.7249  -12.8856
            50  O5a O    17.3716  -15.6868
            51  C1b C    16.1811  -19.1884
            52  O1a O    14.9905  -19.8887
            53  O5a O    13.8000  -19.1884
            54  C1b C    12.5394  -15.6868
            55  C8y C    13.7300  -14.9865
            56  C8x C    14.9205  -15.8269
            57  N4x N    16.0410  -14.9165
            58  C8y C    15.5508  -13.6559
            59  C8y C    14.1502  -13.6559
            60  C8x C    16.2511  -12.3253
            61  C8x C    15.4808  -11.2048
            62  C8x C    14.0801  -11.2048
            63  C8x C    13.4499  -12.4654
            64  O5a O    10.1584  -15.6868
            65  C1b C     8.8978  -19.1884
            66  C8y C    10.0884  -19.9587
            67  C8x C    10.0884  -21.2893
            68  N5x N    11.3489  -21.7795
            69  C8x C    12.2593  -20.7291
            70  N4x N    11.4890  -19.5385
            71  O5a O     6.5168  -19.1884
            72  C1x C     5.2562  -15.6868
            73  C1x C     3.9956  -15.2666
            74  C5x C     3.1553  -16.3871
            75  N1x N     3.9256  -17.5076
            76  O5x O     1.7546  -16.3871
            77  C1b C    29.6271  -19.8887
            78  C1b C    29.6271  -21.2893
            79  N1b N    28.4365  -21.9896
            80  C2c C    27.2460  -21.2893
            81  N1a N    26.0555  -21.9896
            82  N2a N    27.2460  -19.8887
            83  C5a C    35.8598  -17.0875
            84  N1b N    37.0504  -17.7878
            85  O5a O    35.8598  -15.6868
            86  C1b C    38.3109  -17.0875
            87  C1a C    39.5015  -17.7878
BOND        91
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   27  29 2
            28   26  30 1 #Down
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   28  34 1
            34   24  35 2
            35   23  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   37  39 1
            39   21  40 2
            40   18  41 2
            41   17  42 1 #Up
            42   42  43 1
            43   43  44 2
            44   44  45 1
            45   45  46 2
            46   46  47 1
            47   47  48 2
            48   43  48 1
            49   46  49 1
            50   15  50 2
            51   14  51 1 #Down
            52   51  52 1
            53   12  53 2
            54   11  54 1 #Up
            55   54  55 1
            56   55  56 2
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   55  59 1
            61   58  60 2
            62   60  61 1
            63   61  62 2
            64   62  63 1
            65   59  63 2
            66    9  64 2
            67    8  65 1 #Down
            68   65  66 1
            69   66  67 2
            70   67  68 1
            71   68  69 2
            72   69  70 1
            73   66  70 1
            74    6  71 2
            75    5  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  75 1
            80   74  76 2
            81   30  77 1
            82   77  78 1
            83   78  79 1
            84   79  80 1
            85   80  81 1
            86   80  82 2
            87   83  84 1
            88   31  83 1 #Down
            89   83  85 2
            90   84  86 1
            91   86  87 1

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