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- ChemComp-LLF: (4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-METHYLPYRID... -

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Basic information

EntryDatabase: PDB chemical components / ID: LLF
NameName: (4-{(E)-[(2,2-difluoroethyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Synonyms: (E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE

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Chemical information

Composition
Formula: C10H13F2N2O5P / Number of atoms: 33 / Formula weight: 310.191 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LLF
History
Create componentApr 5, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 10.04FC(F)C/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=NCC(F)F)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(F)F)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=NCC(F)F)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(F)F)O

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InChI

InChI 1.03InChI=1S/C10H13F2N2O5P/c1-6-10(15)8(3-13-4-9(11)12)7(2-14-6)5-19-20(16,17)18/h2-3,9,15H,4-5H2,1H3,(H2,16,17,18)/b13-3+

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InChIKey

InChI 1.03OXVHZSPVJUCFDH-QLKAYGNNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4-{(E)-[(2,2-difluoroethyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[4-(2,2-difluoroethyliminomethyl)-5-hydroxy-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

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PDB-2g6w:
Suicide inhibition of a-Oxamine Synthase: Structures of the Covalent Adducts of 8-Amino-7-oxonanoate Synthase with trifluoroalanine

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