KEGG   DRUG: Rovatirelin hydrate
Entry
D10594                      Drug                                   
Name
Rovatirelin hydrate (JAN);
Rovatirelin trihydrate
Formula
C16H22N4O4S. 3H2O
Exact mass
420.1679
Mol weight
420.4811
Structure
Efficacy
Thyrotropin-releasing hormone receptor agonist
Target
TRHR [HSA:7201] [KO:K04282]
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Thyrotropin-releasing hormone
    TRHR
     D10594  Rovatirelin hydrate (JAN)
Other DBs
PubChem: 254741556
LinkDB
KCF data

ATOM        28
            1   C1y C    16.5900  -37.8000
            2   C1y C    17.0100  -36.4700
            3   N1x N    15.8900  -35.7000
            4   C7x C    14.7700  -36.4700
            5   O7x O    15.1900  -37.8000
            6   C8y C    21.9100  -33.7400
            7   C8x C    23.2400  -33.7400
            8   S2x S    23.7300  -32.4100
            9   C8x C    22.6100  -31.5700
            10  N5x N    21.4200  -32.4100
            11  C1x C    24.9200  -34.5100
            12  C1x C    25.3400  -35.8400
            13  C1y C    24.2200  -36.6800
            14  N1y N    23.1000  -35.8400
            15  C1x C    23.5200  -34.5100
            16  C5a C    21.9100  -36.5400
            17  C1c C    20.6500  -35.8400
            18  N1b N    19.4600  -36.5400
            19  C5a C    18.2700  -35.8400
            20  O5a O    18.2700  -34.4400
            21  C1b C    20.6500  -34.4400
            22  C1a C    24.2200  -38.0800
            23  O5a O    21.9100  -37.9400
            24  O6a O    13.4400  -36.0500
            25  C1a C    17.4300  -38.9200
            26  O0  O    28.7700  -34.0200
            27  O0  O    28.7700  -35.5600
            28  O0  O    28.7700  -37.2400
BOND        27
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  11 1
            6     4   5 1
            7    14  16 1
            8     6   7 2
            9    16  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 1
            13   18  19 1
            14    9  10 2
            15   19  20 2
            16   10   6 1
            17   17  21 1 #Up
            18   21   6 1
            19    5   1 1
            20   13  22 1 #Up
            21    1   2 1
            22    2   3 1
            23   16  23 2
            24    2  19 1 #Down
            25    3   4 1
            26    4  24 2
            27    1  25 1 #Down

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