KEGG   DRUG: Thiamine disulfide nitrate
Entry
D04890                      Drug                                   
Name
Thiamine disulfide nitrate (JAN)
Formula
C24H36N8O4S2. 2NO3
Exact mass
688.2057
Mol weight
688.7336
Structure
Simcomp
Remark
Therapeutic category: 3122
Efficacy
Supplement (vitamin B1)
Comment
Vitamin B1 derivative
Brite
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  31  Vitamins
   312  Vitamin B1 preparations
    3122  Vitamin B1 derivatives
     D04890  Thiamine disulfide nitrate (JAN)
Other DBs
PubChem: 47206654
LigandBox: D04890
LinkDB
KCF data

ATOM        46
            1   N2b N    29.9600  -24.2900 #+
            2   O3a O    31.2200  -24.9900 #-
            3   O3a O    28.7700  -24.9900 #-
            4   O3a O    29.9600  -22.8900
            5   C8y C     8.3300  -21.2800
            6   N5x N     8.3300  -19.8800
            7   C8y C     9.5200  -19.1100
            8   C8y C    10.7100  -19.8800
            9   C8x C    10.7100  -21.2800
            10  N5x N     9.5200  -21.9800
            11  C1b C    11.9700  -19.1100
            12  N1c N    13.1600  -19.8800
            13  C2c C    13.1600  -21.2800
            14  C1a C     7.0700  -21.9800
            15  N1a N     9.5200  -17.7100 #+
            16  C1a C    11.9700  -21.9800
            17  C4a C    14.3500  -19.1100
            18  C2c C    14.3500  -21.9800
            19  O4a O    15.5400  -19.8800
            20  S3a S    15.5400  -21.2800
            21  C1b C    14.3500  -23.3800
            22  C1b C    13.1600  -24.0800
            23  O1a O    11.9700  -23.3800
            24  S3a S    16.8000  -21.9800
            25  C2c C    17.9900  -21.2800
            26  C2c C    19.1800  -21.9800
            27  C1b C    17.9900  -19.8800
            28  C1b C    19.1800  -19.1100
            29  O1a O    20.3700  -19.8800
            30  C1a C    20.3700  -21.2800
            31  N1c N    19.1800  -23.3800
            32  C4a C    17.9900  -24.0800
            33  C1b C    20.3700  -24.0800
            34  O4a O    16.8000  -23.3800
            35  C8y C    21.5600  -23.3800
            36  C8y C    22.7500  -24.0800
            37  N5x N    24.0100  -23.3800
            38  C8y C    24.0100  -21.9800
            39  N5x N    22.8200  -21.2800
            40  C8x C    21.5600  -21.9800
            41  C1a C    25.2000  -21.2800
            42  N1a N    22.7500  -25.4800 #+
            43  N2b N    29.9600  -24.2900 #+
            44  O3a O    31.2200  -24.9900 #-
            45  O3a O    28.7700  -24.9900 #-
            46  O3a O    29.9600  -22.8900
BOND        45
            1     5   6 1
            2    11  12 1
            3     6   7 2
            4     7   8 1
            5    12  13 1
            6     8   9 2
            7     9  10 1
            8    10   5 2
            9     5  14 1
            10    8  11 1
            11    7  15 1
            12   13  16 1
            13   12  17 1
            14   13  18 2
            15   17  19 2
            16   18  20 1
            17   18  21 1
            18   21  22 1
            19   22  23 1
            20   20  24 1
            21   24  25 1
            22   25  26 2
            23   25  27 1
            24   27  28 1
            25   28  29 1
            26   26  30 1
            27   26  31 1
            28   31  32 1
            29   31  33 1
            30   32  34 2
            31   33  35 1
            32   35  36 1
            33   36  37 2
            34   37  38 1
            35   38  39 2
            36   39  40 1
            37   35  40 2
            38   38  41 1
            39   36  42 1
            40    1   2 1
            41    1   3 1
            42    1   4 2
            43   43  44 1
            44   43  45 1
            45   43  46 2
BRACKET     1    27.8600  -25.7600   27.8600  -22.4000
            1    32.2000  -22.4000   32.2000  -25.7600
            1  2
 ORIGINAL  1    1   2   3   4
 REPEAT    1   43  44  45  46

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