KEGG   DRUG: Diquafosol tetrasodium
Entry
D03864                      Drug                                   
Name
Diquafosol tetrasodium (USAN);
Diquafosol sodium (JAN);
Ins 365
Formula
C18H22N4Na4O23P4
Exact mass
969.8807
Mol weight
970.19
Structure
Simcomp
Remark
Therapeutic category: 1319
Product: D03864<JP>
Efficacy
Corneal protection, P2Y2 receptor agonist
Comment
Enhancement of mucosal hydration in the treatment of chronic dry eye
Target
P2RY2 [HSA:5029] [KO:K04269]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  13  Agents affecting sensory organs
   131  Ophthalmic agents
    1319  Others
     D03864  Diquafosol tetrasodium (USAN); Diquafosol sodium (JAN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   ATP-gated cation channel (P2X)
    P2RY2
     D03864  Diquafosol tetrasodium (USAN) <JP>
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D03864
Other DBs
CAS: 211427-08-6
PubChem: 17397949
LigandBox: D03864
NIKKAJI: J1.637.670A
LinkDB
KCF data

ATOM        53
            1   C1y C    19.3913  -14.7717
            2   N4y N    18.0596  -14.3363
            3   O2x O    20.4880  -13.9708
            4   C1y C    19.8091  -16.1468
            5   C8y C    16.8521  -15.0521
            6   C8x C    18.0316  -12.9301
            7   C1y C    21.6282  -14.8063
            8   C1y C    21.2104  -16.1468
            9   O1a O    18.9822  -17.2695
            10  N4x N    15.6197  -14.3628
            11  O5x O    16.8673  -16.4466
            12  C8x C    16.8161  -12.2442
            13  C1b C    22.9599  -14.3711
            14  O1a O    22.0373  -17.2695
            15  C8y C    15.5977  -12.9582
            16  O2b O    23.9522  -15.3459
            17  O5x O    14.3705  -12.2878
            18  P1b P    25.9136  -15.3548
            19  O2c O    27.3062  -15.3633
            20  O1c O    25.9048  -16.7561 #-
            21  O1c O    25.9048  -13.9622
            22  C1b C    28.8668  -14.1334
            23  C1y C    30.0827  -14.7847
            24  C1y C    30.5371  -16.1000
            25  C1y C    31.9246  -16.0764
            26  C1y C    32.3309  -14.7496
            27  O2x O    31.1946  -13.9531
            28  N4y N    33.6565  -14.2938
            29  O1a O    29.7289  -17.2550
            30  O1a O    32.7764  -17.2075
            31  C8x C    33.6565  -12.8938
            32  C8y C    34.8690  -14.9938
            33  N4x N    36.0814  -14.2938
            34  C8y C    36.0814  -12.8938
            35  C8x C    34.8690  -12.1938
            36  O5x O    37.2758  -12.2037
            37  O5x O    34.8689  -16.3800
            38  Z   Na   25.6901  -17.7801 #+
            39  P1b P    25.9136  -15.3548
            40  O2c O    27.3062  -15.3633
            41  O1c O    25.9048  -16.7561 #-
            42  O1c O    25.9048  -13.9622
            43  Z   Na   25.6901  -17.7801 #+
            44  P1b P    25.9136  -15.3548
            45  O2c O    27.3062  -15.3633
            46  O1c O    25.9048  -16.7561 #-
            47  O1c O    25.9048  -13.9622
            48  Z   Na   25.6901  -17.7801 #+
            49  P1b P    25.9136  -15.3548
            50  O2b O    27.3062  -15.3633
            51  O1c O    25.9048  -16.7561 #-
            52  O1c O    25.9048  -13.9622
            53  Z   Na   25.6901  -17.7801 #+
BOND        52
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1
            19   23  22 1 #Up
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   23  27 1
            25   26  28 1 #Up
            26   24  29 1 #Down
            27   25  30 1 #Down
            28   28  31 1
            29   28  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   31  35 2
            34   34  36 2
            35   32  37 2
            36   16  18 1
            37   18  19 1
            38   18  20 1
            39   18  21 2
            40   19  39 1
            41   39  40 1
            42   39  41 1
            43   39  42 2
            44   40  44 1
            45   44  45 1
            46   44  46 1
            47   44  47 2
            48   45  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  22 1
BRACKET     1    25.1300  -18.4100   25.1300  -13.3000
            1    27.7900  -13.3000   27.7900  -18.4100
            1  4
 ORIGINAL  1   18  19  20  21  38
 REPEAT    1   39  40  41  42  43  44  45  46  47  48  49  50  51  52  53

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