KEGG   DRUG: Nafarelin acetateHelp
Entry
D00990                      Drug                                   

Name
Nafarelin acetate (USAN);
Nafarelin acetate hydrate (JAN);
Synarel (TN)
Product
Formula
C66H83N17O13. (C2H4O2)x. yH2O
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01494  Gonadotropin-releasing hormone receptor agonist
Remark
Therapeutic category: 2499
ATC code: H01CA02
Chemical structure group: DG00500
Product (DG00500): D00990<JP/US>
Efficacy
Anti-endometriosis, Gonadotropin-releasing hormone receptor agonist
  Disease
Central precocious puberty [DS:H00937]
Endometriosis [DS:H01639]
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Interaction
Drug interaction
Structure map
map07114  Naphthalene family
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
    H01CA Gonadotropin-releasing hormones
     H01CA02 Nafarelin
      D00990  Nafarelin acetate (USAN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Suppressant (Pituitary)
  Nafarelin
   D00990  Nafarelin acetate (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D00990  Nafarelin acetate (USAN); Nafarelin acetate hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D00990  Nafarelin acetate (USAN) <JP/US>
BRITE hierarchy
Other DBs
CAS: 86220-42-0
PubChem: 7848053
ChEBI: 7446
DrugBank: DB00666
LigandBox: D00990
KCF data Show

ATOM        101
            1   C8y C    12.5147  -13.1477
            2   C8y C    12.9208  -11.8245
            3   C1b C    11.3224  -13.8346
            4   C8x C    13.6451  -13.9469
            5   C8y C    14.2943  -11.8186
            6   C8x C    12.2281  -10.6508
            7   C1c C    11.3224  -15.2140
            8   N4x N    14.7438  -13.1230
            9   C8x C    14.9683  -10.6133
            10  C8x C    12.8892   -9.4457
            11  N1b N    10.1303  -15.9067
            12  C5a C    12.5147  -15.9067
            13  C8x C    14.2757   -9.4271
            14  C5a C     8.9379  -15.2140
            15  N1b N    13.7072  -15.2140
            16  O5a O    12.5147  -17.2802
            17  C1c C     7.7456  -15.9067
            18  O5a O     8.9379  -13.8346
            19  C1c C    14.8993  -15.9067
            20  C1b C     7.7456  -17.2802
            21  N1b N     6.5535  -15.2140
            22  C5a C    16.1046  -15.2140
            23  C1b C    14.8993  -17.2802
            24  C8y C     8.9379  -17.9671
            25  C5a C     5.3611  -15.9067
            26  N1b N    17.2909  -15.9067
            27  O5a O    16.1046  -13.8346
            28  O1a O    16.1046  -17.9671
            29  C8x C    10.2461  -17.5408
            30  N5x N     8.9551  -19.3649
            31  C1y C     4.1631  -15.2140
            32  O5a O     5.3611  -17.2802
            33  C1c C    18.4832  -15.2140
            34  N4x N    11.0651  -18.6450
            35  C8x C    10.2771  -19.7822
            36  C1x C     2.8671  -15.6762
            37  N1x N     4.1357  -13.8301
            38  C1b C    18.4832  -13.8346
            39  C5a C    19.6941  -15.9067
            40  C1x C     2.0593  -14.5662
            41  C5x C     2.8228  -13.4352
            42  C8y C    19.6941  -13.1477
            43  N1b N    20.8675  -15.2140
            44  O5a O    19.6754  -17.1247
            45  O5x O     2.3749  -12.1246
            46  C8x C    20.8675  -13.8346
            47  C8x C    19.6754  -11.7683
            48  C1c C    22.0788  -15.9067
            49  C8x C    22.0600  -13.1477
            50  C8x C    20.8675  -11.0815
            51  C1b C    22.0274  -18.0854
            52  C5a C    23.2710  -15.2140
            53  C8y C    22.0600  -11.7683
            54  C8y C    20.8351  -18.7791
            55  N1b N    24.4632  -15.9067
            56  O5a O    23.2710  -13.8346
            57  O1a O    23.2524  -11.0815
            58  C8x C    20.8351  -20.1457
            59  C8x C    19.6428  -18.0854
            60  C1c C    25.6557  -15.2140
            61  C8y C    19.6428  -20.8454
            62  C8x C    18.4506  -18.7791
            63  C5a C    26.8478  -15.9067
            64  C1b C    25.6557  -13.8346
            65  C8y C    18.4506  -20.1457
            66  C8x C    19.6428  -22.2248
            67  N1b N    28.0531  -15.2140
            68  O5a O    26.8478  -17.2802
            69  C1c C    26.8478  -13.1477
            70  C8x C    17.2769  -20.8454
            71  C8x C    18.4506  -22.9176
            72  C1c C    29.2452  -15.9067
            73  C1a C    28.0531  -13.8346
            74  C1a C    26.8478  -11.7683
            75  C8x C    17.2769  -22.2121
            76  C5a C    30.4375  -15.2140
            77  C1b C    29.2452  -17.2802
            78  N1y N    31.6299  -15.9067
            79  O5a O    30.4375  -13.8346
            80  C1b C    28.0531  -17.9671
            81  C1y C    33.0034  -15.8625
            82  C1x C    31.1991  -17.2241
            83  C1b C    28.0531  -19.3595
            84  C1x C    33.4339  -17.2371
            85  C5a C    34.1958  -15.2269
            86  C1x C    32.3106  -18.0292
            87  N1b N    26.8478  -20.0462
            88  N1b N    35.3879  -15.9325
            89  O5a O    34.1958  -13.8532
            90  C2c C    25.6557  -19.3595
            91  N1a N    25.6557  -17.9671
            92  N2a N    24.4632  -20.0462
            93  C1b C    36.6087  -15.2204
            94  C5a C    37.8121  -15.9076
            95  N1a N    39.0197  -15.2028
            96  O5a O    37.8184  -17.2899
            97  C6a C     5.0090  -20.9680
            98  C1a C     3.7981  -21.6794
            99  O6a O     6.2199  -21.6794
            100 O6a O     5.0661  -19.5627
            101 O0  O    11.4975  -21.7416
BOND        106
            1     1   4 2
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     6  10 2
            8     7  11 1
            9     7  12 1
            10    9  13 2
            11   11  14 1
            12   12  15 1
            13   12  16 2
            14   14  17 1
            15   14  18 2
            16   15  19 1
            17   17  20 1
            18   17  21 1
            19   19  22 1
            20   19  23 1
            21   20  24 1
            22   21  25 1
            23   22  26 1
            24   22  27 2
            25   23  28 1
            26   24  29 2
            27   24  30 1
            28   25  31 1
            29   25  32 2
            30   26  33 1
            31   29  34 1
            32   30  35 2
            33   31  36 1
            34   31  37 1
            35   33  38 1
            36   33  39 1
            37   36  40 1
            38   37  41 1
            39   38  42 1
            40   39  43 1
            41   39  44 2
            42   41  45 2
            43   42  46 2
            44   42  47 1
            45   43  48 1
            46   46  49 1
            47   47  50 2
            48   48  51 1
            49   48  52 1
            50   49  53 2
            51   51  54 1
            52   52  55 1
            53   52  56 2
            54   53  57 1
            55   54  58 2
            56   54  59 1
            57   55  60 1
            58   58  61 1
            59   59  62 2
            60   60  63 1
            61   60  64 1
            62   61  65 2
            63   61  66 1
            64   63  67 1
            65   63  68 2
            66   64  69 1
            67   65  70 1
            68   66  71 2
            69   67  72 1
            70   69  73 1
            71   69  74 1
            72   70  75 2
            73   72  76 1
            74   72  77 1
            75   76  78 1
            76   76  79 2
            77   77  80 1
            78   78  81 1
            79   78  82 1
            80   80  83 1
            81   81  84 1
            82   81  85 1
            83   82  86 1
            84   83  87 1
            85   85  88 1
            86   85  89 2
            87   87  90 1
            88   90  91 1
            89   90  92 2
            90    5   8 1
            91   10  13 1
            92   34  35 1
            93   40  41 1
            94   50  53 1
            95   62  65 1
            96   71  75 1
            97   84  86 1
            98    1   2 1
            99    1   3 1
            100  88  93 1
            101  93  94 1
            102  94  95 1
            103  94  96 2
            104  97  98 1
            105  97  99 1
            106  97 100 2
BRACKET     1     2.1700  -22.8900    2.1700  -18.6900
            1     7.4900  -18.6900    7.4900  -22.8900
            1  x
 ORIGINAL  1   97  98  99 100
 REPEAT    1
            2     9.6600  -22.8200    9.6600  -20.7200
            2    12.0400  -20.7200   12.0400  -22.8200
            2  y
 ORIGINAL  2  101
 REPEAT    2

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