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- ChemComp-NI9: 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: NI9
NameName: 3-fluoro-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium

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Chemical information

Composition
Formula: C7H11FNO7P2 / Number of atoms: 29 / Formula weight: 302.111 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NI9 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 10, 2007
Modify descriptorJun 4, 2011
External linksUniChem / 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 10.04Fc1ccc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)F

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SMILES CANONICAL

CACTVS 3.341OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)F

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InChI

InChI 1.03InChI=1S/C7H10FNO7P2/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H3-,11,12,13,14,15,16)/p+1

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InChIKey

InChI 1.03LSEAIOLITUIQJU-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.043-fluoro-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium
OpenEye OEToolkits 1.5.0[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 6 items

PDB-2opm:
Human Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461

PDB-3dyf:
T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461 and Isopentyl Diphosphate

PDB-3dyg:
T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461

PDB-3icn:
Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with isopentenyl pyrophosphate and 3-Fluoro-1-(2-hydroxy-2,2-bis-phosphono-ethyl)-pyridinium

PDB-3id0:
Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with 3-Fluoro-1-(2-hydroxy-2,2-bisphosphono-ethyl)pyridinium

PDB-4k10:
Crystal Structure of Leshmaniasis major Farnesyl diphosphate synthase in complex with 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM and Mg2+

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