KEGG   DRUG: Rotoxamine
Entry
D05769                      Drug                                   
Name
Rotoxamine (USAN/INN)
Formula
C16H19ClN2O
Exact mass
290.1186
Mol weight
290.7879
Structure
Simcomp
Efficacy
Antihistaminic
Target
HRH1 [HSA:3269] [KO:K04149]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04750  Inflammatory mediator regulation of TRP channels
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D05769  Rotoxamine (USAN/INN)
Other DBs
CAS: 5560-77-0
PubChem: 47207430
ChEBI: 59329
LigandBox: D05769
NIKKAJI: J7.994D
KCF data

ATOM        20
            1   C8x C    29.2199  -21.0957
            2   C8x C    29.2199  -22.4975
            3   C8x C    28.0284  -23.1985
            4   C8x C    26.7667  -22.4975
            5   C8y C    26.7667  -21.0957
            6   N5x N    28.0284  -20.3948
            7   C8x C    24.3836  -22.4975
            8   C8y C    24.3836  -21.0957
            9   C1c C    25.5752  -20.3948
            10  C8x C    23.1220  -23.1985
            11  C8y C    21.9304  -22.4975
            12  C8x C    21.9304  -21.0957
            13  C8x C    23.1220  -20.3948
            14  X   Cl   20.7389  -23.1985
            15  O2a O    25.5752  -18.9930
            16  C1b C    26.7892  -18.2921
            17  C1b C    27.9862  -18.9834
            18  N1c N    29.1752  -18.2970
            19  C1a C    30.3679  -18.9859
            20  C1a C    29.1754  -16.8904
BOND        21
            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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16    9  15 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1

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  All links  
Ontology (1)   
   KEGG BRITE (1)   
Drug (1)   
   LigandBox (1)   
Chemical substance (3)   
   PubChem (1)   
   ChEBI (1)   
   NIKKAJI (1)   
Gene (2)   
   KEGG ORTHOLOGY (1)   
   KEGG GENES (1)   
All databases (7)   

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