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- ChemComp-PB6: 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium -

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Basic information

EntryDatabase: PDB chemical components / ID: PB6
NameName: 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium

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Chemical information

Composition
Formula: C11H18NO6P2 / Number of atoms: 38 / Formula weight: 322.211 / Formal charge: 1
Others

3icz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PB6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ICZ
History
Create componentJul 31, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 11.02O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(/C=C/CC)c1
CACTVS 3.352CCC=Cc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.0CCC=Cc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.352CC/C=C/c1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.0CC/C=C/c1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C11H17NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h3-8,11H,2,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1/b5-3+

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InChIKey

InChI 1.03QYIWBGUVYSKCTG-HWKANZROSA-O

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SYSTEMATIC NAME

ACDLabs 11.023-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium
OpenEye OEToolkits 1.6.1[2-[3-[(E)-but-1-enyl]pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3icz:
Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with 1-(2,2-Bis-phosphono-ethyl)-3-butyl-pyridinium and isopentenyl pyrophosphate

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