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- ChemComp-YI1: [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: YI1
NameName: [4-[3-(difluoro-phosphono-methyl)phenyl]phenyl]methoxyazanium

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Chemical information

Composition
Formula: C14H15F2NO4P / Number of atoms: 37 / Formula weight: 330.244 / Formal charge: 1
Others

2y2f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YI1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y2F
History
Create componentDec 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352[NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)(F)[P](O)(O)=O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO[NH3+]

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SMILES CANONICAL

CACTVS 3.352[NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)(F)[P](O)(O)=O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO[NH3+]

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InChI

InChI 1.03InChI=1S/C14H14F2NO4P/c15-14(16,22(18,19)20)13-3-1-2-12(8-13)11-6-4-10(5-7-11)9-21-17/h1-8H,9H2,17H3,(H-,18,19,20)/p+1

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InChIKey

InChI 1.03FWYIUZIHUWHORI-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[4-[3-(difluoro-phosphono-methyl)phenyl]phenyl]methoxyazanium

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PDB entries

Showing all 1 items

PDB-2y2f:
Crystal structure of Yersinia pestis YopH in complex with an aminooxy- containing platform compound for inhibitor design

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