KEGG   DRUG: GanirelixHelp
Entry
D08010                      Drug                                   

Name
Ganirelix (INN);
Orgalutran (TN)
Formula
C80H113ClN18O13
Exact mass
1568.8423
Mol weight
1570.319
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: H01CC01
Chemical structure group: DG00504
Product (DG00504): D04302<JP/US>
Efficacy
Gonadotropin-releasing hormone receptor antagonist
Comment
pituitary hormone-release inhibiting peptide
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H01 PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
   H01C HYPOTHALAMIC HORMONES
    H01CC Anti-gonadotropin-releasing hormones
     H01CC01 Ganirelix
      D08010  Ganirelix (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D08010  Ganirelix (INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08010
BRITE hierarchy
Other DBs
CAS: 124904-93-4
PubChem: 96024703
ChEMBL: CHEMBL1251
LigandBox: D08010
NIKKAJI: J419.572H
LinkDB All DBs
KCF data Show

ATOM        112
            1   C8x C     3.2200  -19.1100
            2   C8x C     3.2200  -20.5100
            3   C8x C     4.4100  -21.2100
            4   C8y C     5.6000  -20.5100
            5   C8y C     5.6000  -19.1100
            6   C8x C     4.4100  -18.4100
            7   C8x C     6.7900  -21.2100
            8   C8x C     7.9800  -20.5100
            9   C8y C     7.9800  -19.1100
            10  C8x C     6.7900  -18.4100
            11  N1b N    10.3600  -20.8600
            12  C1c C    10.3600  -19.1100
            13  C1b C     9.1700  -18.4100
            14  C5a C    11.5500  -21.5600
            15  N1b N    12.7400  -19.1100
            16  C5a C    11.5500  -18.4100
            17  O5a O    15.1200  -20.5100
            18  C5a C    15.1200  -19.1100
            19  C1c C    13.9300  -18.4100
            20  C1b C    17.5700  -20.6500
            21  C1c C    17.5700  -19.1100
            22  N1b N    16.3800  -18.4100
            23  N1b N    19.9500  -19.1100
            24  C5a C    18.7600  -18.4100
            25  O5a O    22.3300  -20.5100
            26  C5a C    22.3300  -19.1100
            27  C1c C    21.1400  -18.4100
            28  C1b C    24.7100  -20.5800
            29  C1c C    24.7100  -19.1100
            30  N1b N    23.5200  -18.4100
            31  O5a O    11.5500  -17.0800
            32  C1b C    13.9300  -15.9600
            33  O5a O    18.7600  -17.0800
            34  N1b N    27.0900  -19.1100
            35  C5a C    25.9000  -18.4100
            36  O5a O    29.4700  -20.5100
            37  C5a C    29.4700  -19.1100
            38  C1c C    28.2800  -18.4100
            39  C1b C    31.9200  -20.8600
            40  C1c C    31.9200  -19.1100
            41  N1b N    30.7300  -18.4100
            42  N1b N    34.3000  -19.1100
            43  C5a C    33.1100  -18.4100
            44  O5a O    36.6800  -20.5100
            45  C5a C    36.6800  -19.1100
            46  C1c C    35.4900  -18.4100
            47  O5a O    25.9000  -17.0800
            48  O5a O    33.1100  -17.0800
            49  N1y N    37.8700  -18.4100
            50  C1y C    38.9200  -19.2500
            51  C1x C    40.0400  -18.4800
            52  C1x C    39.6900  -17.1500
            53  C1x C    38.3600  -17.1500
            54  C1a C    12.7400  -20.8600
            55  O5a O    11.5500  -22.8900
            56  C8y C    12.7400  -15.2600
            57  C8x C    12.7400  -13.8600
            58  C8x C    11.5500  -13.1600
            59  C8y C    10.3600  -13.8600
            60  C8x C    10.3600  -15.2600
            61  C8x C    11.5500  -15.9600
            62  X   Cl    9.1700  -13.1600
            63  C5a C    38.9200  -20.6500
            64  O5a O    37.7300  -21.3500
            65  N1b N    40.1800  -21.3500
            66  C1c C    41.3700  -20.6500
            67  C5a C    42.4900  -21.3500
            68  N1a N    43.6800  -20.6500
            69  O5a O    42.4900  -22.6800
            70  C1a C    41.3700  -19.2500
            71  C1c C    33.1100  -21.5600
            72  C1a C    34.3000  -20.8600
            73  C1a C    33.1100  -22.8900
            74  C8y C    25.9000  -21.2800
            75  C8x C    25.9000  -22.6100
            76  C8x C    27.0900  -23.3100
            77  C8y C    28.3500  -22.6100
            78  C8x C    28.3500  -21.2800
            79  C8x C    27.0900  -20.5800
            80  O1a O    29.5400  -23.3100
            81  C8y C    18.7600  -21.3500
            82  C8x C    18.7600  -22.6800
            83  C8x C    19.9500  -23.3800
            84  C8x C    21.1400  -22.6800
            85  N5x N    21.1400  -21.3500
            86  C8x C    19.9500  -20.6500
            87  C1b C    28.2800  -15.3300
            88  C1b C    27.0900  -14.6300
            89  C1b C    21.1400  -17.0100
            90  O1a O    22.4000  -16.3100
            91  C1b C    35.4900  -16.6600
            92  C1b C    36.7500  -15.9600
            93  C1b C    25.9000  -15.3300
            94  C1b C    24.7100  -14.6300
            95  N2b N    23.5200  -15.3300
            96  C2c C    22.3300  -14.6300
            97  N1b N    21.1400  -15.3300
            98  N1b N    22.3300  -13.2300
            99  C1b C    19.9500  -14.6300
            100 C1a C    18.7600  -15.3300
            101 C1b C    21.1400  -12.5300
            102 C1a C    19.9500  -13.2300
            103 C1b C    37.9400  -16.6600
            104 C1b C    39.1300  -15.9600
            105 N2b N    40.3200  -16.6600
            106 C2c C    41.5100  -15.9600
            107 N1b N    42.7000  -16.6600
            108 C1b C    43.8900  -15.9600
            109 C1a C    45.0800  -16.6600
            110 N1b N    41.5100  -14.5600
            111 C1b C    42.7000  -13.8600
            112 C1a C    43.8900  -14.5600
BOND        117
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   12  11 1 #Down
            13   12  13 1
            14    9  13 1
            15   11  14 1
            16   15  16 1
            17   12  16 1
            18   17  18 2
            19   18  19 1
            20   15  19 1
            21   21  20 1 #Up
            22   21  22 1
            23   18  22 1
            24   23  24 1
            25   21  24 1
            26   25  26 2
            27   26  27 1
            28   23  27 1
            29   29  28 1 #Down
            30   29  30 1
            31   26  30 1
            32   16  31 2
            33   19  32 1 #Down
            34   24  33 2
            35   34  35 1
            36   29  35 1
            37   36  37 2
            38   37  38 1
            39   34  38 1
            40   40  39 1 #Down
            41   40  41 1
            42   37  41 1
            43   42  43 1
            44   40  43 1
            45   44  45 2
            46   45  46 1
            47   42  46 1
            48   35  47 2
            49   43  48 2
            50   45  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   49  53 1
            56   14  54 1
            57   14  55 2
            58   32  56 1
            59   56  57 2
            60   57  58 1
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   56  61 1
            65   59  62 1
            66   50  63 1 #Up
            67   63  64 2
            68   63  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   67  69 2
            73   66  70 1 #Down
            74   39  71 1
            75   71  72 1
            76   71  73 1
            77   28  74 1
            78   74  75 2
            79   75  76 1
            80   76  77 2
            81   77  78 1
            82   78  79 2
            83   74  79 1
            84   77  80 1
            85   20  81 1
            86   81  82 2
            87   82  83 1
            88   83  84 2
            89   84  85 1
            90   85  86 2
            91   81  86 1
            92   38  87 1 #Down
            93   87  88 1
            94   27  89 1 #Up
            95   89  90 1
            96   46  91 1 #Up
            97   91  92 1
            98   88  93 1
            99   93  94 1
            100  94  95 1
            101  95  96 2
            102  96  97 1
            103  96  98 1
            104  97  99 1
            105  99 100 1
            106  98 101 1
            107 101 102 1
            108  92 103 1
            109 103 104 1
            110 104 105 1
            111 105 106 2
            112 106 107 1
            113 107 108 1
            114 108 109 1
            115 106 110 1
            116 110 111 1
            117 111 112 1

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