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
 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
  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
  DG01600  Bisphosphonate
   DG00785  Ibandronic acid
Other DBs
CAS: 114084-78-5
PubChem: 96024748
ChEMBL: CHEMBL997
DrugBank: DB00710
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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