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- ChemComp-FNP: {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUORO-METHYL}... -

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Basic information

EntryDatabase: PDB chemical components / ID: FNP
NameName: {[7-(difluoro-phosphono-methyl)-naphthalen-2-yl]-difluoro-methyl}-phosphonic acid

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Chemical information

Composition
Formula: C12H10F4O6P2 / Number of atoms: 34 / Formula weight: 388.145 / Formal charge: 0
Others

1kak

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FNP / Model coordinates PDB-ID: 1KAK
History
Create componentNov 6, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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 10.04FC(F)(c1cc2c(cc1)ccc(c2)C(F)(F)P(=O)(O)O)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc2c1ccc(c2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc2c1ccc(c2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)

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InChIKey

InChI 1.03VHKBLEYUHBIBNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[naphthalene-2,7-diylbis(difluoromethanediyl)]bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[[7-(difluoro-phosphono-methyl)naphthalen-2-yl]-difluoro-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-1kak:
Human Tyrosine Phosphatase 1B Complexed with an Inhibitor

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