KEGG   DRUG: Esmirtazapine maleateHelp
Entry
D04055                      Drug                                   

Name
Esmirtazapine maleate (USAN)
Formula
C17H19N3. C4H4O4
Exact mass
381.1689
Mol weight
381.425
Structure
Mol fileKCF fileDB search
Efficacy
Hypnotic
Comment
Treatment of moderate to severe vasomotor symptoms associated with menopause, Treatment of primary insomnia
Target
HTR2A [HSA:3356] [KO:K04157]
HRH1 [HSA:3269] [KO:K04149]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D04055  Esmirtazapine maleate (USAN)
   Serotonin
    HTR2A
     D04055  Esmirtazapine maleate (USAN)
BRITE hierarchy
Other DBs
CAS: 680993-85-5
PubChem: 47206015
ChEMBL: CHEMBL2107339
DrugBank: DB00370
LigandBox: D04055
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1y C    12.0576  -19.2780
            2   N1y N    13.4596  -19.2780
            3   C8y C    14.3009  -18.2265
            4   C8y C    14.0205  -16.8244
            5   C8y C    11.2164  -18.2265
            6   C1x C    12.7586  -16.2636
            7   C8y C    11.4968  -16.8244
            8   C8x C     9.8844  -18.6471
            9   C8x C     8.8329  -17.6656
            10  C8x C     9.1133  -16.3337
            11  C8x C    10.4453  -15.9131
            12  C8x C    15.0019  -15.9131
            13  C8x C    16.3338  -16.3337
            14  C8x C    16.6843  -17.6656
            15  N5x N    15.6328  -18.5770
            16  C1x C    14.1607  -20.4697
            17  C1x C    13.4596  -21.7315
            18  N1y N    12.1277  -21.7315
            19  C1x C    11.3566  -20.5398
            20  C1a C    11.4267  -22.9934
            21  C2b C    23.1337  -18.9976
            22  C2b C    21.3110  -18.9976
            23  C6a C    20.6801  -20.1893
            24  C6a C    23.7646  -20.1893
            25  O6a O    21.3110  -21.3810
            26  O6a O    23.1337  -21.3810
            27  O6a O    25.1666  -20.1893
            28  O6a O    19.3482  -20.1893
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 2
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    1  19 1
            23   18  20 1
            24   21  22 2
            25   22  23 1
            26   21  24 1
            27   23  25 2
            28   24  26 1
            29   24  27 2
            30   23  28 1

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