KEGG   DRUG: Bumadizone calcium salt hemihydrate
Entry
D07549                      Drug                                   
Name
Bumadizone calcium salt hemihydrate;
Desflam (TN);
Eumotol (TN)
Formula
((C19H21N2O3)2. Ca)2. H2O
Exact mass
1398.5566
Mol weight
1399.69
Structure
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01906  Anti-inflammatory drug, acetic acid derivatives
Remark
ATC code: M01AB07
Chemical structure group: DG00748
Efficacy
Analgesic, Anti-inflammatory
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AB Acetic acid derivatives and related substances
     M01AB07 Bumadizone
      D07549  Bumadizone calcium salt hemihydrate
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
   DG01906  Anti-inflammatory drug, acetic acid derivatives
    DG00748  Bumadizone
     D07549  Bumadizone calcium salt hemihydrate
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
   DG01906  Anti-inflammatory drug, acetic acid derivatives
    DG00748  Bumadizone
Other DBs
CAS: 69365-73-7
PubChem: 51091871
ChEBI: 76122
LigandBox: D07549
LinkDB
KCF data

ATOM        99
            1   C8y C    16.4309  -17.3372
            2   N1b N    17.6193  -16.6381
            3   N1c N    18.8775  -17.3372
            4   C5a C    20.0659  -16.6381
            5   C1c C    21.2543  -17.3372
            6   C6a C    22.5126  -16.6381
            7   O6a O    23.7010  -17.3372 #-
            8   C8y C    18.8775  -18.7353
            9   O5a O    20.0659  -15.2400
            10  O6a O    22.5126  -15.2400
            11  C1b C    21.2543  -18.7353
            12  C1b C    22.5126  -19.4343
            13  C1b C    23.7010  -18.7353
            14  C1a C    24.9593  -19.4343
            15  C8x C    15.2425  -16.6381
            16  C8x C    13.9842  -17.3372
            17  C8x C    13.9842  -18.7353
            18  C8x C    15.2425  -19.4343
            19  C8x C    16.4309  -18.7353
            20  C8x C    17.6892  -19.4343
            21  C8x C    17.6892  -20.8324
            22  C8x C    18.8775  -21.5315
            23  C8x C    20.0659  -20.8324
            24  C8x C    20.0659  -19.4343
            25  C8y C    37.3325  -17.3372
            26  C8x C    37.3325  -18.7353
            27  C8x C    38.5433  -19.4343
            28  C8x C    39.7542  -18.7353
            29  C8x C    39.7542  -17.3372
            30  C8x C    38.5433  -16.6381
            31  N1b N    36.1218  -16.6381
            32  N1c N    34.9109  -17.3372
            33  C5a C    33.7002  -16.6381
            34  C1c C    32.4894  -17.3372
            35  C6a C    31.2785  -16.6381
            36  O6a O    30.0678  -17.3372 #-
            37  O6a O    31.2785  -15.2403
            38  O5a O    33.7002  -15.2400
            39  C8y C    34.9109  -18.7351
            40  C1b C    32.4894  -18.7352
            41  C1b C    31.2786  -19.4342
            42  C1b C    30.0472  -18.7230
            43  C1a C    28.8425  -19.4184
            44  C8x C    33.6814  -19.4452
            45  C8x C    33.6816  -20.8433
            46  C8x C    34.8924  -21.5422
            47  C8x C    36.1220  -20.8320
            48  C8x C    36.1218  -19.4339
            49  Z   Ca   26.3574  -17.1974 #2+
            50  O0  O    44.1000  -18.3400
            51  C8y C    16.4309  -17.3372
            52  N1b N    17.6193  -16.6381
            53  N1c N    18.8775  -17.3372
            54  C5a C    20.0659  -16.6381
            55  C1c C    21.2543  -17.3372
            56  C6a C    22.5126  -16.6381
            57  O6a O    23.7010  -17.3372 #-
            58  O6a O    22.5126  -15.2400
            59  C1b C    21.2543  -18.7353
            60  C1b C    22.5126  -19.4343
            61  C1b C    23.7010  -18.7353
            62  C1a C    24.9593  -19.4343
            63  O5a O    20.0659  -15.2400
            64  C8y C    18.8775  -18.7353
            65  C8x C    17.6892  -19.4343
            66  C8x C    17.6892  -20.8324
            67  C8x C    18.8775  -21.5315
            68  C8x C    20.0659  -20.8324
            69  C8x C    20.0659  -19.4343
            70  C8x C    15.2425  -16.6381
            71  C8x C    13.9842  -17.3372
            72  C8x C    13.9842  -18.7353
            73  C8x C    15.2425  -19.4343
            74  C8x C    16.4309  -18.7353
            75  C8y C    37.3325  -17.3372
            76  C8x C    37.3325  -18.7353
            77  C8x C    38.5433  -19.4343
            78  C8x C    39.7542  -18.7353
            79  C8x C    39.7542  -17.3372
            80  C8x C    38.5433  -16.6381
            81  N1b N    36.1218  -16.6381
            82  N1c N    34.9109  -17.3372
            83  C5a C    33.7002  -16.6381
            84  C1c C    32.4894  -17.3372
            85  C6a C    31.2785  -16.6381
            86  O6a O    30.0678  -17.3372 #-
            87  O6a O    31.2785  -15.2403
            88  C1b C    32.4894  -18.7352
            89  C1b C    31.2786  -19.4342
            90  C1b C    30.0472  -18.7230
            91  C1a C    28.8425  -19.4184
            92  O5a O    33.7002  -15.2400
            93  C8y C    34.9109  -18.7351
            94  C8x C    33.6814  -19.4452
            95  C8x C    33.6816  -20.8433
            96  C8x C    34.8924  -21.5422
            97  C8x C    36.1220  -20.8320
            98  C8x C    36.1218  -19.4339
            99  Z   Ca   26.3574  -17.1974 #2+
BOND        100
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    5  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19    1  19 1
            20    8  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25    8  24 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
            32   25  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   35  37 2
            39   33  38 2
            40   32  39 1
            41   34  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   39  44 2
            46   44  45 1
            47   45  46 2
            48   46  47 1
            49   47  48 2
            50   39  48 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   53  64 1
            58   54  63 2
            59   56  58 2
            60   55  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   51  70 2
            65   70  71 1
            66   71  72 2
            67   72  73 1
            68   73  74 2
            69   51  74 1
            70   64  65 2
            71   65  66 1
            72   66  67 2
            73   67  68 1
            74   68  69 2
            75   64  69 1
            76   75  76 2
            77   76  77 1
            78   77  78 2
            79   78  79 1
            80   79  80 2
            81   75  80 1
            82   75  81 1
            83   81  82 1
            84   82  83 1
            85   83  84 1
            86   84  85 1
            87   85  86 1
            88   85  87 2
            89   83  92 2
            90   82  93 1
            91   84  88 1
            92   88  89 1
            93   89  90 1
            94   90  91 1
            95   93  94 2
            96   94  95 1
            97   95  96 2
            98   96  97 1
            99   97  98 2
            100  93  98 1
BRACKET     1    13.0200  -22.5400   13.0200  -13.0900
            1    40.8800  -13.0900   40.8800  -22.5400
            1  2
 ORIGINAL  1    1   2   3   4   5   6   7  10  11  12  13  14   9   8  20  21
            1   22  23  24  15  16  17  18  19  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  40  41  42  43  38  39  44  45  46  47  48
            1   49
 REPEAT    1   51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67  68  69  70  71  72  73  74  75  76  77  78  79  80  81  82
            1   83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98
            1   99

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