KEGG   DRUG: FertirelinHelp
Entry
D07957                      Drug                                   

Name
Fertirelin (INN)
Formula
C55H76N16O12
Exact mass
1152.5829
Mol weight
1153.2919
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01494  Gonadotropin-releasing hormone receptor agonist
Remark
Chemical structure group: DG01346
Efficacy
Gonadotropin-releasing hormone receptor agonist
Comment
See Fertirelin acetate [DR:D04174]
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D07957  Fertirelin (INN)
BRITE hierarchy
Other DBs
CAS: 38234-21-8
PubChem: 96024652
ChEMBL: CHEMBL3272563
LigandBox: D07957
NIKKAJI: J17.578A
LinkDB All DBs
KCF data Show

ATOM        83
            1   C1y C     5.2500  -15.7500
            2   C5a C     6.5100  -16.4500
            3   N1b N     7.7000  -15.7500
            4   C1c C     8.8900  -16.4500
            5   C5a C    10.1500  -15.7500
            6   N1b N    11.3400  -16.4500
            7   C1c C    12.5300  -15.7500
            8   C5a C    13.7900  -16.4500
            9   N1b N    14.9800  -15.7500
            10  C1c C    16.1700  -16.4500
            11  C5a C    17.3600  -15.7500
            12  N1b N    18.6200  -16.4500
            13  C1c C    19.8100  -15.7500
            14  C5a C    21.0000  -16.4500
            15  N1b N    22.2600  -15.7500
            16  C1b C    23.5200  -16.4500
            17  C5a C    24.7100  -15.7500
            18  N1b N    25.9700  -16.4500
            19  C1c C    27.1600  -15.7500
            20  C5a C    28.3500  -16.4500
            21  N1b N    29.6100  -15.7500
            22  C1c C    30.8000  -16.4500
            23  C5a C    31.9900  -15.7500
            24  N1y N    33.2500  -16.4500
            25  O5a O    31.9900  -14.3500
            26  C1b C    30.8000  -17.8500
            27  C1y C    34.6500  -16.4500
            28  C1x C    35.1400  -17.7800
            29  C1x C    34.0900  -18.6200
            30  C1x C    32.8300  -17.7800
            31  O5a O    28.2800  -17.8500
            32  C1b C    27.1600  -14.3500
            33  C1c C    28.3500  -13.6500
            34  C1a C    29.5400  -14.3500
            35  C1a C    28.3500  -12.2500
            36  O5a O    24.7100  -14.3500
            37  O5a O    21.0000  -17.8500
            38  C1b C    19.8100  -14.3500
            39  C8y C    21.0700  -13.6500
            40  C8x C    22.2600  -14.3500
            41  C8x C    23.4500  -13.6500
            42  C8y C    23.4500  -12.2500
            43  C8x C    22.2600  -11.5500
            44  C8x C    21.0700  -12.2500
            45  O1a O    24.7100  -11.5500
            46  O5a O    17.3600  -14.3500
            47  C1b C    16.1700  -17.8500
            48  O1a O    14.9800  -18.5500
            49  O5a O    13.7900  -17.8500
            50  C1b C    12.5300  -14.3500
            51  C8y C    13.7200  -13.6500
            52  C8x C    14.9100  -14.4900
            53  N4x N    16.0300  -13.5800
            54  C8y C    15.5400  -12.3200
            55  C8y C    14.1400  -12.3200
            56  C8x C    16.2400  -10.9900
            57  C8x C    15.4700   -9.8700
            58  C8x C    14.0700   -9.8700
            59  C8x C    13.4400  -11.1300
            60  O5a O    10.1500  -14.3500
            61  C1b C     8.8900  -17.8500
            62  C8y C    10.0800  -18.6200
            63  C8x C    10.0800  -19.9500
            64  N5x N    11.3400  -20.4400
            65  C8x C    12.2500  -19.3900
            66  N4x N    11.4800  -18.2000
            67  O5a O     6.5100  -17.8500
            68  C1x C     5.2500  -14.3500
            69  C1x C     3.9900  -13.9300
            70  C5x C     3.1500  -15.0500
            71  N1x N     3.9200  -16.1700
            72  O5x O     1.7500  -15.0500
            73  C1b C    29.6100  -18.5500
            74  C1b C    29.6100  -19.9500
            75  N1b N    28.4200  -20.6500
            76  C2c C    27.2300  -19.9500
            77  N1a N    26.0400  -20.6500
            78  N2a N    27.2300  -18.5500
            79  C5a C    35.8400  -15.7500
            80  N1b N    37.0300  -16.4500
            81  O5a O    35.8400  -14.3500
            82  C1b C    38.2200  -15.7500
            83  C1a C    39.4100  -16.4500
BOND        88
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   22  26 1 #Down
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   24  30 1
            31   20  31 2
            32   19  32 1 #Up
            33   32  33 1
            34   33  34 1
            35   33  35 1
            36   17  36 2
            37   14  37 2
            38   13  38 1 #Up
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  44 2
            45   39  44 1
            46   42  45 1
            47   11  46 2
            48   10  47 1 #Down
            49   47  48 1
            50    8  49 2
            51    7  50 1 #Up
            52   50  51 1
            53   51  52 2
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   51  55 1
            58   54  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   55  59 2
            63    5  60 2
            64    4  61 1 #Down
            65   61  62 1
            66   62  63 2
            67   63  64 1
            68   64  65 2
            69   65  66 1
            70   62  66 1
            71    2  67 2
            72    1  68 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76    1  71 1
            77   70  72 2
            78   26  73 1
            79   73  74 1
            80   74  75 1
            81   75  76 1
            82   76  77 1
            83   76  78 2
            84   79  80 1
            85   27  79 1 #Down
            86   79  81 2
            87   80  82 1
            88   82  83 1

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