KEGG   DRUG: Zoledronate trisodium
Entry
D06379                      Drug                                   

Name
Zoledronate trisodium (USAN);
Zoledronate trisodium hydrate
Formula
(C5H7N2O7P2. 3Na)5. 2H2O
Exact mass
1725.7319
Mol weight
1726.2061
Structure
Class
Other
 DG01600  Bisphosphonate
Remark
ATC code: M05BA08
Chemical structure group: DG00787
Product (DG00787): D01968<JP/US>
Efficacy
Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
Comment
Bisphosphonate
Target
FDPS [HSA:2224] [KO:K00787]
  Pathway
hsa00900  Terpenoid backbone biosynthesis
Interaction
Structure map
map07047  Osteoporosis drugs
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M05 DRUGS FOR TREATMENT OF BONE DISEASES
   M05B DRUGS AFFECTING BONE STRUCTURE AND MINERALIZATION
    M05BA Bisphosphonates
     M05BA08 Zoledronic acid
      D06379  Zoledronate trisodium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Alkyl/Aryl transferases
    FDPS
     D06379  Zoledronate trisodium (USAN)
Other DBs
CAS: 165800-08-8
PubChem: 47208036
ChEMBL: CHEMBL3989655
DrugBank: DB00399
LigandBox: D06379
LinkDB
KCF data

ATOM        97
            1   O0  O    27.2333  -35.4575
            2   Z   Na   21.1402  -36.8202 #+
            3   Z   Na   14.1002  -38.8057 #+
            4   Z   Na   17.9902  -38.9202 #+
            5   C1d C    17.4300  -35.4200
            6   P1b P    18.6424  -36.1200
            7   P1b P    16.2176  -36.1200
            8   O1c O    15.0221  -35.4296
            9   O1c O    16.2175  -37.5198
            10  O1c O    14.8120  -37.2303 #-
            11  O1c O    19.8379  -35.4296
            12  O1c O    18.6425  -37.6598 #-
            13  O1c O    19.8380  -36.8103 #-
            14  C1b C    17.4300  -34.0200
            15  O1a O    17.4300  -36.8200
            16  N4y N    18.6424  -33.3200
            17  C8x C    19.9623  -33.7178
            18  N5x N    20.7512  -32.5861
            19  C8x C    19.9187  -31.4862
            20  C8x C    18.6153  -31.9380
            21  O0  O    27.2333  -35.4575
            22  Z   Na   21.1402  -36.8202 #+
            23  Z   Na   14.1002  -38.8057 #+
            24  Z   Na   17.9902  -38.9202 #+
            25  C1d C    17.4300  -35.4200
            26  P1b P    18.6424  -36.1200
            27  O1c O    19.8379  -35.4296
            28  O1c O    18.6425  -37.6598 #-
            29  O1c O    19.8380  -36.8103 #-
            30  P1b P    16.2176  -36.1200
            31  O1c O    15.0221  -35.4296
            32  O1c O    16.2175  -37.5198
            33  O1c O    14.8120  -37.2303 #-
            34  C1b C    17.4300  -34.0200
            35  N4y N    18.6424  -33.3200
            36  C8x C    19.9623  -33.7178
            37  N5x N    20.7512  -32.5861
            38  C8x C    19.9187  -31.4862
            39  C8x C    18.6153  -31.9380
            40  O1a O    17.4300  -36.8200
            41  Z   Na   21.1402  -36.8202 #+
            42  Z   Na   14.1002  -38.8057 #+
            43  Z   Na   17.9902  -38.9202 #+
            44  C1d C    17.4300  -35.4200
            45  P1b P    18.6424  -36.1200
            46  O1c O    19.8379  -35.4296
            47  O1c O    18.6425  -37.6598 #-
            48  O1c O    19.8380  -36.8103 #-
            49  P1b P    16.2176  -36.1200
            50  O1c O    15.0221  -35.4296
            51  O1c O    16.2175  -37.5198
            52  O1c O    14.8120  -37.2303 #-
            53  C1b C    17.4300  -34.0200
            54  N4y N    18.6424  -33.3200
            55  C8x C    19.9623  -33.7178
            56  N5x N    20.7512  -32.5861
            57  C8x C    19.9187  -31.4862
            58  C8x C    18.6153  -31.9380
            59  O1a O    17.4300  -36.8200
            60  Z   Na   21.1402  -36.8202 #+
            61  Z   Na   14.1002  -38.8057 #+
            62  Z   Na   17.9902  -38.9202 #+
            63  C1d C    17.4300  -35.4200
            64  P1b P    18.6424  -36.1200
            65  O1c O    19.8379  -35.4296
            66  O1c O    18.6425  -37.6598 #-
            67  O1c O    19.8380  -36.8103 #-
            68  P1b P    16.2176  -36.1200
            69  O1c O    15.0221  -35.4296
            70  O1c O    16.2175  -37.5198
            71  O1c O    14.8120  -37.2303 #-
            72  C1b C    17.4300  -34.0200
            73  N4y N    18.6424  -33.3200
            74  C8x C    19.9623  -33.7178
            75  N5x N    20.7512  -32.5861
            76  C8x C    19.9187  -31.4862
            77  C8x C    18.6153  -31.9380
            78  O1a O    17.4300  -36.8200
            79  Z   Na   21.1402  -36.8202 #+
            80  Z   Na   14.1002  -38.8057 #+
            81  Z   Na   17.9902  -38.9202 #+
            82  C1d C    17.4300  -35.4200
            83  P1b P    18.6424  -36.1200
            84  O1c O    19.8379  -35.4296
            85  O1c O    18.6425  -37.6598 #-
            86  O1c O    19.8380  -36.8103 #-
            87  P1b P    16.2176  -36.1200
            88  O1c O    15.0221  -35.4296
            89  O1c O    16.2175  -37.5198
            90  O1c O    14.8120  -37.2303 #-
            91  C1b C    17.4300  -34.0200
            92  N4y N    18.6424  -33.3200
            93  C8x C    19.9623  -33.7178
            94  N5x N    20.7512  -32.5861
            95  C8x C    19.9187  -31.4862
            96  C8x C    18.6153  -31.9380
            97  O1a O    17.4300  -36.8200
BOND        80
            1     5   6 1
            2     5   7 1
            3     7   8 2
            4     7   9 1
            5     7  10 1
            6     6  11 2
            7     6  12 1
            8     6  13 1
            9     5  14 1
            10    5  15 1
            11   14  16 1
            12   16  17 1
            13   17  18 2
            14   18  19 1
            15   19  20 2
            16   16  20 1
            17   25  26 1
            18   25  30 1
            19   30  31 2
            20   30  32 1
            21   30  33 1
            22   26  27 2
            23   26  28 1
            24   26  29 1
            25   25  34 1
            26   25  40 1
            27   34  35 1
            28   35  36 1
            29   36  37 2
            30   37  38 1
            31   38  39 2
            32   35  39 1
            33   44  45 1
            34   44  49 1
            35   49  50 2
            36   49  51 1
            37   49  52 1
            38   45  46 2
            39   45  47 1
            40   45  48 1
            41   44  53 1
            42   44  59 1
            43   53  54 1
            44   54  55 1
            45   55  56 2
            46   56  57 1
            47   57  58 2
            48   54  58 1
            49   63  64 1
            50   63  68 1
            51   68  69 2
            52   68  70 1
            53   68  71 1
            54   64  65 2
            55   64  66 1
            56   64  67 1
            57   63  72 1
            58   63  78 1
            59   72  73 1
            60   73  74 1
            61   74  75 2
            62   75  76 1
            63   76  77 2
            64   73  77 1
            65   82  83 1
            66   82  87 1
            67   87  88 2
            68   87  89 1
            69   87  90 1
            70   83  84 2
            71   83  85 1
            72   83  86 1
            73   82  91 1
            74   82  97 1
            75   91  92 1
            76   92  93 1
            77   93  94 2
            78   94  95 1
            79   95  96 2
            80   92  96 1
BRACKET     1    24.7800  -36.4000   24.7800  -34.5800
            1    27.9300  -34.5800   27.9300  -36.4000
            1  2
 ORIGINAL  1    1
 REPEAT    1   21
            2    12.5300  -40.2500   12.5300  -30.5200
            2    23.0300  -30.5200   23.0300  -40.2500
            2  5
 ORIGINAL  2    2   3   4   5   6  11  12  13   7   8   9  10  14  16  17  18
            2   19  20  15
 REPEAT    2   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            2   38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
            2   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            2   70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85
            2   86  87  88  89  90  91  92  93  94  95  96  97

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