risedronate   

GtoPdb Ligand ID: 3176

Synonyms: Actonel® | Atelvia® | NE-58095 | risedronate sodium
risedronate is an approved drug (FDA (1998))
Compound class: Synthetic organic
Comment: Risedronate is a bisphosphonate drug.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 167.8
Molecular weight 283
XLogP -3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChI Key IIDJRNMFWXDHID-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1998))
IUPAC Name
[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid
International Nonproprietary Names
INN number INN
6522 risedronic acid
Synonyms
Actonel® | Atelvia® | NE-58095 | risedronate sodium
Database Links
CAS Registry No. 105462-24-6 (source: Scifinder)
ChEMBL Ligand CHEMBL923
DrugBank Ligand DB00884
DrugCentral Ligand 2387
GtoPdb PubChem SID 135650902
PubChem CID 5245
RCSB PDB Ligand RIS
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SynPHARM 7092 (in complex with farnesyl diphosphate synthase)
78401 (in complex with farnesyl diphosphate synthase)
7093 (in complex with farnesyl diphosphate synthase)
7130 (in complex with farnesyl diphosphate synthase)
7131 (in complex with farnesyl diphosphate synthase)
7136 (in complex with farnesyl diphosphate synthase)
Wikipedia Risedronic acid