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- ChemComp-BFQ: IBANDRONATE -

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Basic information

EntryDatabase: PDB chemical components / ID: BFQ
NameName: ibandronate
Synonyms: [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
WikipediaWikipedia - Ibandronic acid: Ibandronic acid is a bisphosphonate medication used in the prevention and treatment of osteoporosis and metastasis-associated skeletal fractures in people with cancer. It may also be used to treat hypercalcemia (elevated blood calcium levels)...
Commentmedication*YM

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Chemical information

Composition
Formula: C9H23NO7P2 / Number of atoms: 42 / Formula weight: 319.229 / Formal charge: 0
Others

2f94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BFQ / Model coordinates PDB-ID: 2F94
History
Create componentJan 11, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
CACTVS 3.341CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)

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InChIKey

InChI 1.03MPBVHIBUJCELCL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[1-hydroxy-3-(methyl-pentyl-amino)-1-phosphono-propyl]phosphonic acid

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PDB entries

Showing all 4 items

PDB-2f94:
Crystal structure of human FPPS in complex with ibandronate

PDB-4umj:
Native structure of Farnesyl Pyrophosphate Synthase from Pseudomonas aeruginosa PA01, with bound ibandronic acid molecules.

PDB-6o9p:
Wild-type SaSQS1 Complexed with Ibandronate

PDB-6r4v:
Crystal structure of human geranylgeranyl diphosphate synthase bound to ibandronate

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