KEGG   DRUG: D06412Help
Entry
D06412                      Drug                                   

Name
Aliskiren fumarate (JAN/USAN);
Aliskiren hemifumarate;
Tekturna (TN)
Product
Formula
(C30H53N3O6)2. C4H4O4
Exact mass
1218.7978
Mol weight
1219.5888
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Therapeutic category: 
ATC code: 
Drug group: 
Target
renin inhibitor [HSA:5972] [KO:K01380]
  Pathway
hsa04614  Renin-angiotensin system  
 
Metabolism
Transporter: ABCB1 [HSA:5243]
Interaction
Drug interaction
Structure map
Renin-angiotensin system inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C09 AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
   C09X OTHER AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
    C09XA Renin-inhibitors
     C09XA02 Aliskiren
      D06412  Aliskiren fumarate (JAN/USAN)
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Cardiovascular Agents, Other
   Aliskiren
    D06412  Aliskiren fumarate (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   214  Antihypertensives
    2149  Others
     D06412  Aliskiren fumarate (JAN/USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   renin
    Aliskiren
     D06412  Aliskiren fumarate (JAN/USAN)
BRITE hierarchy
Other DBs
CAS: 
173334-58-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        86
            1   C6a C    33.7005  -19.8340
            2   C2b C    34.9177  -19.1312
            3   C2b C    36.1351  -19.8340
            4   C6a C    37.3523  -19.1312
            5   O6a O    38.5716  -19.8352
            6   O6a O    37.3523  -17.7256
            7   O6a O    32.4832  -19.1312
            8   O6a O    33.7005  -21.2396
            9   C8x C    34.3000  -11.9000
            10  C8y C    34.3000  -13.3000
            11  C8x C    35.4900  -14.0000
            12  C8y C    36.7500  -13.3000
            13  C8y C    36.7500  -11.9000
            14  C8x C    35.4900  -11.2000
            15  O2a O    37.9400  -11.2000
            16  C1a C    39.0600  -11.9000
            17  C1b C    33.1800  -14.0000
            18  O2a O    37.9400  -14.0000
            19  C1b C    39.1300  -13.3000
            20  C1b C    40.3900  -14.0000
            21  C1b C    41.5800  -13.3000
            22  O2a O    42.7700  -14.0000
            23  C1a C    43.9600  -13.3000
            24  C1c C    31.9900  -13.3000
            25  C1b C    30.8000  -14.0000
            26  C1c C    29.6100  -13.3000
            27  C1c C    28.3500  -14.0000
            28  C1b C    27.1600  -13.3000
            29  C1c C    25.9700  -14.0000
            30  C5a C    24.7800  -13.3000
            31  N1b N    23.5900  -14.0000
            32  C1b C    22.4000  -13.3000
            33  C1d C    21.2100  -14.0000
            34  C5a C    20.0200  -13.3000
            35  N1a N    18.8300  -14.0000
            36  O5a O    24.7800  -11.9000
            37  O5a O    20.0200  -11.9000
            38  C1c C    25.9700  -15.1900
            39  C1a C    24.7800  -15.7500
            40  C1a C    27.1600  -15.7500
            41  O1a O    28.3500  -15.4000
            42  N1a N    29.6100  -11.9000
            43  C1c C    31.9900  -11.3400
            44  C1a C    33.1800  -10.6400
            45  C1a C    30.8000  -10.7100
            46  C1a C    20.2300  -14.9800
            47  C1a C    22.1900  -14.9800
            48  C8x C    34.3000  -11.9000
            49  C8y C    34.3000  -13.3000
            50  C8x C    35.4900  -14.0000
            51  C8y C    36.7500  -13.3000
            52  C8y C    36.7500  -11.9000
            53  C8x C    35.4900  -11.2000
            54  O2a O    37.9400  -11.2000
            55  C1a C    39.0600  -11.9000
            56  O2a O    37.9400  -14.0000
            57  C1b C    39.1300  -13.3000
            58  C1b C    40.3900  -14.0000
            59  C1b C    41.5800  -13.3000
            60  O2a O    42.7700  -14.0000
            61  C1a C    43.9600  -13.3000
            62  C1b C    33.1800  -14.0000
            63  C1c C    31.9900  -13.3000
            64  C1b C    30.8000  -14.0000
            65  C1c C    29.6100  -13.3000
            66  C1c C    28.3500  -14.0000
            67  C1b C    27.1600  -13.3000
            68  C1c C    25.9700  -14.0000
            69  C5a C    24.7800  -13.3000
            70  N1b N    23.5900  -14.0000
            71  C1b C    22.4000  -13.3000
            72  C1d C    21.2100  -14.0000
            73  C5a C    20.0200  -13.3000
            74  N1a N    18.8300  -14.0000
            75  O5a O    20.0200  -11.9000
            76  C1a C    20.2300  -14.9800
            77  C1a C    22.1900  -14.9800
            78  O5a O    24.7800  -11.9000
            79  C1c C    25.9700  -15.1900
            80  C1a C    24.7800  -15.7500
            81  C1a C    27.1600  -15.7500
            82  O1a O    28.3500  -15.4000
            83  N1a N    29.6100  -11.9000
            84  C1c C    31.9900  -11.3400
            85  C1a C    33.1800  -10.6400
            86  C1a C    30.8000  -10.7100
BOND        85
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     1   7 1
            7     1   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   10  17 1
            17   12  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   17  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   30  36 2
            36   34  37 2
            37   38  39 1
            38   38  40 1
            39   29  38 1 #Up
            40   27  41 1 #Up
            41   26  42 1 #Up
            42   43  44 1
            43   43  45 1
            44   24  43 1 #Up
            45   33  46 1
            46   33  47 1
            47   48  49 2
            48   49  50 1
            49   50  51 2
            50   51  52 1
            51   52  53 2
            52   48  53 1
            53   52  54 1
            54   54  55 1
            55   49  62 1
            56   51  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   73  74 1
            74   69  78 2
            75   73  75 2
            76   79  80 1
            77   79  81 1
            78   68  79 1 #Up
            79   66  82 1 #Up
            80   65  83 1 #Up
            81   84  85 1
            82   84  86 1
            83   63  84 1 #Up
            84   72  76 1
            85   72  77 1
BRACKET     1    17.2200  -17.0800   17.2200   -9.8700
            1    45.4300   -9.8700   45.4300  -17.0800
            1  2
 ORIGINAL  1    9  10  11  12  13  14  15  16  18  19  20  21  22  23  17  24
            1   25  26  27  28  29  30  31  32  33  34  35  37  46  47  36  38
            1   39  40  41  42  43  44  45
 REPEAT    1   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            1   64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
            1   80  81  82  83  84  85  86

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