KEGG   DRUG: Vatinoxan hydrochlorideHelp
Entry
D11321                      Drug                                   

Name
Vatinoxan hydrochloride (USAN)
Formula
C20H26N4O4S. HCl
Exact mass
454.1442
Mol weight
454.9708
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02987
Efficacy
Sedative
Target
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
  Pathway
hsa04022  cGMP-PKG signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA2
     D11321  Vatinoxan hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 130466-38-5
PubChem: 384585299
KCF data Show

ATOM        30
            1   C8y C    15.9006  -17.5817
            2   C8y C    15.9006  -18.9827
            3   C1x C    17.0914  -19.6831
            4   C1x C    18.3523  -18.9827
            5   N1y N    18.3523  -17.5817
            6   C1y C    17.0914  -16.8813
            7   O2x O    14.5697  -17.1615
            8   C8y C    13.7292  -18.2822
            9   C8y C    14.5697  -19.4030
            10  C8x C    12.3282  -18.4223
            11  C8x C    11.7679  -19.6831
            12  C8x C    12.6084  -20.8739
            13  C8x C    14.0094  -20.6638
            14  C1x C    19.5430  -16.8813
            15  C1x C    19.5430  -15.4803
            16  C1z C    18.3523  -14.7799
            17  C1x C    17.0914  -15.4803
            18  N1x N    17.6518  -12.6084
            19  C1x C    17.2315  -13.9393
            20  N1y N    19.4730  -13.9393
            21  C5x C    19.0527  -12.6084
            22  O5x O    19.8933  -11.4877
            23  C1b C    20.6638  -14.6398
            24  C1b C    21.8546  -13.9393
            25  N1b N    23.0454  -14.6398
            26  S4a S    24.2362  -13.9393
            27  C1a C    25.4970  -14.6398
            28  O3c O    23.5357  -12.7485
            29  O3c O    24.9366  -12.7485
            30  X   Cl   24.0100  -20.4400
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
            16    5  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20    6  17 1
            21   18  19 1
            22   16  19 1 #Up
            23   16  20 1 #Down
            24   20  21 1
            25   18  21 1
            26   21  22 2
            27   20  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   26  28 2
            33   26  29 2

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