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- ChemComp-H86: 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium -

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Basic information

EntryDatabase: PDB chemical components / ID: H86
NameName: 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium

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Chemical information

Composition
Formula: C23H34F2NO7P2 / Number of atoms: 69 / Formula weight: 536.463 / Formal charge: 1
Others

2z78

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H86 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Z78
History
Create componentAug 20, 2007
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 10.04O=P(O)(O)C(P(=O)(O)O)C[n+]1cc(cc(OCCCCCCCCCC)c1)c2cc(F)cc(F)c2
CACTVS 3.341CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2
OpenEye OEToolkits 1.5.0CCCCCCCCCCOc1cc(c[n+](c1)CC(P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2
OpenEye OEToolkits 1.5.0CCCCCCCCCCOc1cc(c[n+](c1)CC(P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F

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InChI

InChI 1.03InChI=1S/C23H33F2NO7P2/c1-2-3-4-5-6-7-8-9-10-33-22-13-19(18-11-20(24)14-21(25)12-18)15-26(16-22)17-23(34(27,28)29)35(30,31)32/h11-16,23H,2-10,17H2,1H3,(H3-,27,28,29,30,31,32)/p+1

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InChIKey

InChI 1.03JONDYIHZOFRLBH-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.043-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium
OpenEye OEToolkits 1.5.0[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-2z78:
S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with BPH-806

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