KEGG   DRUG: Febuxostat hydrate
Entry
D11081                      Drug                                   

Name
Febuxostat hydrate (JAN);
Febuxostat hemihydrate
Product
  Generic
Formula
(C16H16N2O3S)2. H2O
Exact mass
650.1869
Mol weight
650.765
Structure
Class
Cardiovascular agent
 DG01503  Xanthine dehydrogenase inhibitor
Remark
ATC code: M04AA03
Chemical structure group: DG02878
Product (DG02878): D01206<JP/US> D11081<US>
Efficacy
Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
Target
XDH [HSA:7498] [KO:K00106]
  Pathway
hsa00230  Purine metabolism
hsa04146  Peroxisome
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M04 ANTIGOUT PREPARATIONS
   M04A ANTIGOUT PREPARATIONS
    M04AA Preparations inhibiting uric acid production
     M04AA03 Febuxostat
      D11081  Febuxostat hydrate (JAN) <US>
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Xanthine dehydrogenase/oxidase
    XDH
     D11081  Febuxostat hydrate (JAN) <US>
Other DBs
PubChem: 375581028
LinkDB
KCF data

ATOM        45
            1   C8x C    16.2400  -15.8900
            2   C8y C    16.2400  -17.2900
            3   C8y C    17.4300  -17.9900
            4   C8x C    18.6900  -17.2900
            5   C8y C    18.6900  -15.8900
            6   C8x C    17.4300  -15.1900
            7   C8y C    19.8800  -15.1900
            8   C3b C    17.4300  -19.3900
            9   O2a O    15.0500  -17.9900
            10  C1b C    13.7900  -17.2900
            11  C1c C    12.6000  -17.9900
            12  C1a C    11.4100  -17.2900
            13  C1a C    12.6000  -19.3900
            14  S2x S    21.2100  -15.6100
            15  C8y C    22.0500  -14.4900
            16  C8y C    21.2100  -13.3000
            17  N5x N    19.8800  -13.7200
            18  C1a C    21.6300  -11.9700
            19  C6a C    23.4500  -14.4900
            20  O6a O    24.1500  -15.6800
            21  O6a O    24.1500  -13.3000
            22  N3a N    17.4300  -20.7900
            23  O0  O    28.7700  -17.0800
            24  C8x C    16.2400  -15.8900
            25  C8x C    17.4300  -15.1900
            26  C8y C    18.6900  -15.8900
            27  C8y C    19.8800  -15.1900
            28  S2x S    21.2100  -15.6100
            29  C8y C    22.0500  -14.4900
            30  C8y C    21.2100  -13.3000
            31  N5x N    19.8800  -13.7200
            32  C1a C    21.6300  -11.9700
            33  C6a C    23.4500  -14.4900
            34  O6a O    24.1500  -15.6800
            35  O6a O    24.1500  -13.3000
            36  C8x C    18.6900  -17.2900
            37  C8y C    17.4300  -17.9900
            38  C3b C    17.4300  -19.3900
            39  N3a N    17.4300  -20.7900
            40  C8y C    16.2400  -17.2900
            41  O2a O    15.0500  -17.9900
            42  C1b C    13.7900  -17.2900
            43  C1c C    12.6000  -17.9900
            44  C1a C    11.4100  -17.2900
            45  C1a C    12.6000  -19.3900
BOND        46
            1     9  10 1
            2     5   6 2
            3    10  11 1
            4     6   1 1
            5    11  12 1
            6    11  13 1
            7     5   7 1
            8     1   2 2
            9     3   8 1
            10    2   3 1
            11    7  14 1
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17   7 2
            16   16  18 1
            17    3   4 2
            18   15  19 1
            19    2   9 1
            20   19  20 2
            21    4   5 1
            22   19  21 1
            23    8  22 3
            24   41  42 1
            25   26  25 2
            26   42  43 1
            27   25  24 1
            28   43  44 1
            29   43  45 1
            30   26  27 1
            31   24  40 2
            32   37  38 1
            33   40  37 1
            34   27  28 1
            35   28  29 1
            36   29  30 2
            37   30  31 1
            38   31  27 2
            39   30  32 1
            40   37  36 2
            41   29  33 1
            42   40  41 1
            43   33  34 2
            44   36  26 1
            45   33  35 1
            46   38  39 3
BRACKET     1     8.8900  -21.7000    8.8900  -10.6400
            1    25.6200  -10.6400   25.6200  -21.7000
            1  2
 ORIGINAL  1    1   6   5   7  14  15  16  17  18  19  20  21   4   3   8  22
            1    2   9  10  11  12  13
 REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
            1   40  41  42  43  44  45

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