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- ChemComp-P2H: 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium -

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Basic information

EntryDatabase: PDB chemical components / ID: P2H
NameName: 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium

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Chemical information

Composition
Formula: C13H16NO7P2 / Number of atoms: 39 / Formula weight: 360.216 / Formal charge: 1
Others

3icm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P2H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ICM
History
Create componentJul 30, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 11.02O=P(O)(O)C(O)(P(=O)(O)O)C[n+]2cccc(c1ccccc1)c2
CACTVS 3.352OC(C[n+]1cccc(c1)c2ccccc2)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc[n+](c2)CC(O)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.352OC(C[n+]1cccc(c1)c2ccccc2)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc[n+](c2)CC(O)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21)/p+1

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InChIKey

InChI 1.03ZYEONEYSNIUGRA-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 11.021-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium
OpenEye OEToolkits 1.6.1[1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-3icm:
Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with isopentenyl pyrophosphate, Mg2+ and 1-(2-Hydroxy-2,2-bis-phosphono-ethyl)-3-phenyl-pyridinium

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

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