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- ChemComp-476: 3-butyl-1-(2,2-diphosphonoethyl)pyridinium -

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Basic information

EntryDatabase: PDB chemical components / ID: 476
NameName: 3-butyl-1-(2,2-diphosphonoethyl)pyridinium

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Chemical information

Composition
Formula: C11H20NO6P2 / Number of atoms: 40 / Formula weight: 324.227 / Formal charge: 1
Others

4jzx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 476 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JZX
History
Create componentApr 5, 2013
Initial releaseMar 5, 2014
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(c1)CCCC
CACTVS 3.370CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C11H19NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h4,6-8,11H,2-3,5,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1

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InChIKey

InChI 1.03QVWIHYAQHVVJSB-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.013-butyl-1-(2,2-diphosphonoethyl)pyridinium
OpenEye OEToolkits 1.7.6[2-(3-butylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 4 items

PDB-4jzx:
Crystal Structure of Leshmaniasis major Farnesyl diphosphate synthase in complex with 3-BUTYL-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM, IPP and Ca2+

PDB-6vjc:
LmFPPS mutant T164Y in complex with 476A, IPP & Ca

PDB-6w7i:
LmFPPS mutant T164W in complex with 476A, IPP & Ca

PDB-6ww1:
Crystal structure of the LmFPPS mutant E97Y

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