KEGG   DRUG: Dihydroergocryptine mesilate
Entry
D07836                      Drug                                   

Name
Dihydroergocryptine mesilate;
Almirid (TN)
Formula
C32H43N5O5. CH4SO3
Exact mass
673.3145
Mol weight
673.82
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
 DG01967  Antiparkinson agent
Remark
ATC code: N04BC03
Chemical structure group: DG01329
Efficacy
Antiparkinsonian, Vasodilator, Dopamine receptor agonist
Comment
Ergot alkaloid
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Structure map
map07057  Antiparkinsonian agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC03 Dihydroergocryptine mesylate
      D07836  Dihydroergocryptine mesilate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D07836  Dihydroergocryptine mesilate
Other DBs
CAS: 14271-05-7
PubChem: 96024533
ChEMBL: CHEMBL3707289
LigandBox: D07836
NIKKAJI: J220.476B
LinkDB
KCF data

ATOM        47
            1   C1z C    22.3300  -15.9600
            2   N1y N    22.3300  -17.2200
            3   C1y C    23.4500  -15.3300
            4   O2x O    21.2100  -15.3300
            5   O1a O    22.3300  -14.0000
            6   C1y C    23.4500  -17.9200
            7   C5x C    20.0900  -17.2900
            8   N1y N    24.5000  -15.9600
            9   C1x C    23.4500  -14.0000
            10  C1z C    20.0900  -15.9600
            11  C5x C    24.5000  -17.2200
            12  O5x O    19.1100  -18.1300
            13  C1x C    25.6200  -15.3300
            14  C1x C    25.6200  -14.0000
            15  N1b N    18.4800  -15.2600
            16  C1c C    20.0900  -13.5100
            17  O5x O    25.6200  -17.9200
            18  C5a C    17.0100  -15.9600
            19  C1y C    17.0100  -17.2200
            20  O5a O    15.8900  -15.2600
            21  C1x C    15.8900  -17.9200
            22  C1x C    18.1300  -17.9200
            23  C1y C    15.8900  -19.1100
            24  N1y N    18.1300  -19.1100
            25  C8y C    14.7700  -19.7400
            26  C1y C    17.0100  -19.7400
            27  C1a C    19.1800  -19.7400
            28  C8y C    14.7700  -21.0700
            29  C8x C    13.7200  -19.1100
            30  C1x C    17.0100  -21.0700
            31  C8y C    15.8900  -21.7000
            32  C8y C    13.7200  -21.7000
            33  C8x C    12.6000  -19.7400
            34  C8x C    15.8900  -23.0300
            35  N4x N    13.7200  -23.0300
            36  C8x C    12.6000  -21.0700
            37  C1a C    21.2800  -12.8800
            38  C1a C    18.9000  -12.8800
            39  C1b C    23.4500  -19.2500
            40  C1c C    24.6400  -19.9500
            41  C1a C    25.8300  -19.2500
            42  C1a C    24.6400  -21.3500
            43  S4a S    32.8300  -18.3400
            44  O1d O    32.8300  -16.9400
            45  O1d O    32.8300  -19.7400
            46  O1d O    31.4300  -18.3400
            47  C1a C    34.2300  -18.3400
BOND        52
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
            46   39  40 1
            47   40  41 1
            48   40  42 1
            49   43  44 2
            50   43  45 2
            51   43  46 1
            52   43  47 1

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