KEGG   DRUG: CetrorelixHelp
Entry
D07665                      Drug                                   

Name
Cetrorelix (INN);
Cetrotide (TN)
Formula
C70H92ClN17O14
Exact mass
1429.6698
Mol weight
1431.038
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: H01CC02
Chemical structure group: DG00505
Product (DG00505): D01685<JP/US>
Efficacy
Gonadotropin-releasing hormone receptor antagonist
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
     H01CC02 Cetrorelix
      D07665  Cetrorelix (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D07665  Cetrorelix (INN)
BRITE hierarchy
Other DBs
CAS: 120287-85-6
PubChem: 51091968
ChEBI: 59224
ChEMBL: CHEMBL1200490
DrugBank: DB00050
LigandBox: D07665
NIKKAJI: J389.231J
LinkDB All DBs
KCF data Show

ATOM        102
            1   C8x C     5.8519  -19.7278
            2   C8x C     5.8519  -21.1168
            3   C8x C     7.0325  -21.8113
            4   C8x C     7.0325  -19.0333
            5   C8y C     8.2826  -19.7278
            6   C8y C     8.2826  -21.1168
            7   C8x C     9.4632  -21.8113
            8   C8x C    10.6438  -21.1168
            9   C8y C    10.6438  -19.7278
            10  C8x C     9.4632  -19.0333
            11  C1b C    11.8245  -19.0333
            12  C1c C    13.0745  -19.7278
            13  C5a C    14.2552  -19.0333
            14  N1b N    15.4358  -19.7278
            15  C1c C    16.6859  -19.0333
            16  C5a C    17.8665  -19.7278
            17  N1b N    19.0471  -19.0333
            18  C1c C    20.2277  -19.7278
            19  C5a C    21.4778  -18.9639
            20  N1b N    22.6584  -19.6584
            21  C1c C    23.8391  -18.9639
            22  C5a C    25.0891  -19.6584
            23  N1b N    26.2698  -18.9639
            24  C1c C    27.4504  -19.6584
            25  N1b N    13.0745  -21.5335
            26  O5a O    14.2552  -17.6443
            27  C1b C    16.6859  -17.4360
            28  C8y C    17.8665  -16.7415
            29  C8x C    19.0471  -17.4360
            30  C8x C    20.2277  -16.7415
            31  C8y C    20.2277  -15.3525
            32  C8x C    19.0471  -14.6581
            33  C8x C    17.8665  -15.3525
            34  X   Cl   21.4778  -14.6581
            35  O5a O    17.8665  -21.1168
            36  C1b C    20.2277  -21.3251
            37  C8y C    21.4778  -21.9502
            38  C8x C    21.4778  -23.3391
            39  C8x C    22.6584  -24.0336
            40  C8x C    23.8391  -23.3391
            41  N5x N    23.8391  -21.9502
            42  C8x C    22.6584  -21.2557
            43  O5a O    21.4778  -17.5749
            44  C1b C    23.8391  -17.5749
            45  O5a O    25.0891  -21.0473
            46  C1b C    27.4504  -21.2557
            47  C5a C    28.6310  -18.9639
            48  N1b N    29.8811  -19.6584
            49  C1c C    31.0617  -18.9639
            50  C5a C    32.2423  -19.6584
            51  N1b N    33.4924  -18.9639
            52  C1c C    34.6730  -19.6584
            53  C5a C    35.8537  -18.9639
            54  N1b N    37.0343  -19.6584
            55  C1c C    38.2844  -18.9639
            56  C5a C    39.4650  -19.6584
            57  N1y N    40.6456  -18.9639
            58  O5a O    32.2423  -21.0473
            59  O5a O    28.6310  -17.5749
            60  C1b C    31.0617  -17.5749
            61  C1b C    32.2423  -16.8804
            62  C1b C    32.2423  -15.4914
            63  N1b N    33.4924  -14.7970
            64  C5a C    34.6730  -15.4914
            65  N1a N    35.8537  -14.7970
            66  O5a O    34.6730  -16.8804
            67  C8y C    28.7005  -21.9502
            68  C8x C    28.7005  -23.3391
            69  C8x C    29.8811  -24.0336
            70  C8y C    31.0617  -23.3391
            71  C8x C    31.0617  -21.9502
            72  C8x C    29.8811  -21.2557
            73  O1a O    32.3118  -24.0336
            74  C1b C    34.6730  -21.4640
            75  C1c C    35.8537  -22.1585
            76  O5a O    35.8537  -17.5749
            77  O5a O    39.4650  -21.0473
            78  C1y C    42.0346  -19.3111
            79  C1x C    42.7985  -18.1305
            80  C1x C    41.8957  -17.0888
            81  C1x C    40.6456  -17.5749
            82  C1b C    38.2844  -17.5749
            83  C1b C    39.4650  -16.8804
            84  C1b C    39.4650  -15.4914
            85  N1b N    40.6456  -14.7970
            86  C5a C    14.2552  -22.2279
            87  O5a O    14.2552  -23.6169
            88  O1a O    25.0891  -16.8804
            89  C2c C    40.6456  -13.4080
            90  N1a N    41.8957  -12.7135
            91  N2a N    39.4650  -12.7135
            92  C1a C    35.8537  -23.5475
            93  C1a C    37.1037  -21.4640
            94  C1a C    15.4358  -21.5335
            95  C5a C    42.0346  -20.7001
            96  O5a O    40.8539  -21.3946
            97  N1b N    43.2152  -21.3946
            98  C1c C    44.3958  -20.7001
            99  C5a C    45.5764  -21.3946
            100 C1a C    44.3958  -19.3111
            101 N1a N    46.7571  -20.7001
            102 O5a O    45.5764  -22.7835
BOND        107
            1    52  53 1
            2    53  54 1
            3    13  26 2
            4    54  55 1
            5    11  12 1
            6    55  56 1
            7    15  27 1 #Down
            8    56  57 1
            9    50  58 2
            10   27  28 1
            11   47  59 2
            12   12  13 1
            13   49  60 1 #Down
            14    1   2 2
            15   60  61 1
            16   13  14 1
            17   61  62 1
            18    2   3 1
            19   62  63 1
            20   14  15 1
            21   63  64 1
            22   28  29 2
            23   64  65 1
            24   29  30 1
            25   64  66 2
            26   30  31 2
            27   46  67 1
            28   31  32 1
            29   32  33 2
            30   33  28 1
            31    3   6 2
            32   31  34 1
            33   67  68 2
            34   68  69 1
            35   69  70 2
            36   70  71 1
            37   71  72 2
            38   72  67 1
            39   15  16 1
            40   70  73 1
            41   16  35 2
            42   52  74 1 #Down
            43    5   4 2
            44   74  75 1
            45   18  36 1 #Up
            46   53  76 2
            47   16  17 1
            48   56  77 2
            49   36  37 1
            50    5   6 1
            51   17  18 1
            52    6   7 1
            53   57  78 1
            54   78  79 1
            55   79  80 1
            56   80  81 1
            57   81  57 1
            58   18  19 1
            59    7   8 2
            60   37  38 2
            61   38  39 1
            62   39  40 2
            63   40  41 1
            64   41  42 2
            65   42  37 1
            66   19  20 1
            67   55  82 1 #Up
            68   19  43 2
            69   82  83 1
            70    8   9 1
            71   83  84 1
            72   21  44 1 #Up
            73   84  85 1
            74   20  21 1
            75   25  86 1
            76   22  45 2
            77   86  87 2
            78    9  10 2
            79   24  46 1 #Down
            80   44  88 1
            81   21  22 1
            82   85  89 1
            83   24  47 1
            84   89  90 1
            85   10   5 1
            86   89  91 2
            87   47  48 1
            88   75  92 1
            89   22  23 1
            90   75  93 1
            91   48  49 1
            92    4   1 1
            93   49  50 1
            94   23  24 1
            95   50  51 1
            96    9  11 1
            97   51  52 1
            98   12  25 1 #Down
            99   86  94 1
            100  78  95 1 #Up
            101  95  96 2
            102  95  97 1
            103  97  98 1
            104  98  99 1
            105  98 100 1 #Down
            106  99 101 1
            107  99 102 2

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