KEGG   DRUG: ElagolixHelp
Entry
D09335                      Drug                                   

Name
Elagolix (USAN/INN)
Formula
C32H30F5N3O5
Exact mass
631.2106
Mol weight
631.5897
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01345
Product (DG01345): D09336<US>
Efficacy
Anti-endometriosis, Gonadotropin-releasing hormone receptor antagonist
Comment
Treatment of hormone-dependent diseases such as endometriosis, uterine fibroids, prostate cancer, and benign prostatic hyperplasia
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D09335  Elagolix (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 834153-87-6
PubChem: 96026015
ChEMBL: CHEMBL1208155
LigandBox: D09335
LinkDB All DBs
KCF data Show

ATOM        45
            1   C8x C    10.7800  -20.3700
            2   C8y C    10.7800  -21.7700
            3   C8y C    11.9924  -22.4700
            4   C8y C    13.2049  -21.7700
            5   C8x C    13.2049  -20.3700
            6   C8x C    11.9924  -19.6700
            7   X   F    11.9924  -23.8698
            8   O2a O     9.5676  -22.4700
            9   C1a C     8.3721  -21.7796
            10  C8y C    14.4360  -22.4810
            11  C8y C    14.4357  -23.8699
            12  N4y N    15.6480  -24.5702
            13  C8y C    16.8606  -23.8705
            14  N4y N    16.8609  -22.4816
            15  C8y C    15.6486  -21.7813
            16  O5x O    15.6487  -20.3704
            17  C1a C    13.2113  -24.5765
            18  C1b C    15.6477  -26.8796
            19  C1b C    18.0853  -21.7751
            20  O5x O    18.0797  -24.5747
            21  C8y C    16.8842  -27.5941
            22  C8y C    16.8836  -28.9799
            23  C8x C    18.0957  -29.6805
            24  C8x C    19.3085  -28.9810
            25  C8x C    19.3091  -27.5951
            26  C8y C    18.0969  -26.8946
            27  C1d C    15.6607  -29.6853
            28  X   F    14.4482  -30.3853
            29  X   F    16.3607  -30.8978
            30  X   F    14.9607  -28.4729
            31  X   F    18.0971  -25.4804
            32  C1c C    19.2763  -22.4633
            33  N1b N    20.4663  -21.7767
            34  C1b C    21.6559  -22.4640
            35  C1b C    22.8465  -21.7770
            36  C1b C    24.0358  -22.4642
            37  C6a C    25.2265  -21.7771
            38  O6a O    26.4157  -22.4643
            39  O6a O    25.2271  -20.3703
            40  C8y C    19.9763  -23.6757
            41  C8x C    19.2767  -24.8875
            42  C8x C    19.9767  -26.0999
            43  C8x C    21.3767  -26.0999
            44  C8x C    22.0763  -24.8882
            45  C8x C    21.3763  -23.6758
BOND        48
            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     3   7 1
            8     2   8 1
            9     8   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   15  16 2
            18   11  17 1
            19   12  18 1
            20   14  19 1
            21   13  20 2
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   26  31 1
            34   19  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   32  40 1 #Down
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   40  45 1

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