ChemComp-BFQ: IBANDRONATE

Basic information

• Entry: Database: PDB chemical components / ID: BFQ
• Name: Name: ibandronate; Synonyms: [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
• Comment: medication*YM

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 component	Jan 11, 2006
Modify descriptor	Jun 4, 2011
Modify synonyms	Mar 1, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

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

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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)

InChIKey

• InChI 1.03: MPBVHIBUJCELCL-UHFFFAOYSA-N

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

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