KEGG   DRUG: Ibandronate sodium
Entry
D04486                      Drug                                   
Name
Ibandronate sodium (USAN);
Ibandronate sodium hydrate (JAN);
Ibandronate sodium monohydrate;
Bondronat (TN);
Boniva (TN);
Bonviva (TN)
Product
  Generic
Formula
C9H22NO7P2. Na. H2O
Exact mass
359.0875
Mol weight
359.2261
Structure
Simcomp
Class
Musculo-skeletal system agent
 DG03232  Osteoporosis agent
  DG01600  Bisphosphonate
Remark
Therapeutic category: 3999
ATC code: M05BA06
Chemical structure group: DG00785
Product (DG00785): D04486<JP/US>
Efficacy
Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
  Disease
Osteoporosis [DS:H01593]
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
     M05BA06 Ibandronic acid
      D04486  Ibandronate sodium (USAN) <JP/US>
USP drug classification [BR:br08302]
 Metabolic Bone Disease Agents
  Bisphosphonates
   Ibandronate
    D04486  Ibandronate sodium (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D04486  Ibandronate sodium (USAN); Ibandronate sodium hydrate (JAN)
Drug groups [BR:br08330]
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   DG01600  Bisphosphonate
    DG00785  Ibandronic acid
     D04486  Ibandronate sodium
Drug classes [BR:br08332]
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   D04486  Ibandronate sodium
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Alkyl/Aryl transferases
    FDPS
     D04486  Ibandronate sodium (USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D04486
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D04486
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D04486
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D04486
Drug groups [BR:br08330]
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   DG01600  Bisphosphonate
    DG00785  Ibandronic acid
Other DBs
CAS: 138926-19-9
PubChem: 47206334
LigandBox: D04486
LinkDB
KCF data

ATOM        21
            1   P1b P    38.0708  -27.0852
            2   O1c O    38.0708  -25.6793
            3   O1c O    36.6649  -27.0852
            4   O1c O    38.0708  -28.4911
            5   C1d C    39.4766  -27.0852
            6   P1b P    40.8825  -27.0852
            7   C1b C    39.4766  -25.6793
            8   O1a O    39.4766  -28.4911
            9   O1c O    42.2884  -27.0852 #-
            10  O1c O    40.8825  -25.6793
            11  O1c O    40.8825  -28.4911
            12  C1b C    40.6942  -24.9763
            13  N1c N    40.6943  -23.5706
            14  C1b C    41.8949  -22.8773
            15  C1a C    39.4598  -22.8577
            16  C1b C    43.0870  -23.5656
            17  C1b C    44.2834  -22.8747
            18  C1b C    45.4777  -23.5643
            19  C1a C    46.6730  -22.8741
            20  Z   Na   44.6082  -27.0149 #+
            21  O0  O    51.6600  -26.3200
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1

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KEGG   DRUG: Ibandronic acid
Entry
D08056                      Drug                                   
Name
Ibandronic acid (INN)
Formula
C9H23NO7P2
Exact mass
319.095
Mol weight
319.2289
Structure
Simcomp
Class
Musculo-skeletal system agent
 DG03232  Osteoporosis agent
  DG01600  Bisphosphonate
Remark
ATC code: M05BA06
Chemical structure group: DG00785
Product (DG00785): D04486<JP/US>
Efficacy
Antiresorptive, 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
     M05BA06 Ibandronic acid
      D08056  Ibandronic acid (INN)
Drug groups [BR:br08330]
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   DG01600  Bisphosphonate
    DG00785  Ibandronic acid
     D08056  Ibandronic acid
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Alkyl/Aryl transferases
    FDPS
     D08056  Ibandronic acid (INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08056
Drug groups [BR:br08330]
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   DG01600  Bisphosphonate
    DG00785  Ibandronic acid
Other DBs
CAS: 114084-78-5
PubChem: 96024748
PDB-CCD: BFQ[PDBj]
LigandBox: D08056
NIKKAJI: J476.066B
LinkDB
KCF data

ATOM        19
            1   P1b P    20.5800  -19.3200
            2   O1c O    20.5800  -17.9200
            3   O1c O    19.1800  -19.3200
            4   O1c O    20.5800  -20.7200
            5   C1d C    21.9800  -19.3200
            6   P1b P    23.3800  -19.3200
            7   C1b C    21.9800  -17.9200
            8   O1a O    21.9800  -20.7200
            9   O1c O    24.7800  -19.3200
            10  O1c O    23.3800  -17.9200
            11  O1c O    23.3800  -20.7200
            12  C1b C    23.1700  -17.2200
            13  N1c N    23.1700  -15.8200
            14  C1b C    24.3600  -15.1200
            15  C1a C    21.9800  -15.1200
            16  C1b C    25.6200  -15.8200
            17  C1b C    26.8100  -15.1200
            18  C1b C    28.0000  -15.8200
            19  C1a C    29.1900  -15.1200
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1

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