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- ChemComp-MF1: [(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: MF1
NameName: [(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid

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Chemical information

Composition
Formula: C29H47O4P / Number of atoms: 81 / Formula weight: 490.655 / Formal charge: 0
Others

6ofd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MF1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OFD
History
Create componentMar 29, 2019
Initial releaseSep 4, 2019
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 12.01CCCCCCCCCCCCCCCCCCOC(P(O)(O)=O)c1cccc2c1cccc2
CACTVS 3.385CCCCCCCCCCCCCCCCCCO[CH](c1cccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCOC(c1cccc2c1cccc2)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCO[C@H](c1cccc2c1cccc2)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C29H47O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-29(34(30,31)32)28-24-20-22-26-21-17-18-23-27(26)28/h17-18,20-24,29H,2-16,19,25H2,1H3,(H2,30,31,32)/t29-/m0/s1

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InChIKey

InChI 1.03IIAOXWLLPSQBBO-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
OpenEye OEToolkits 2.0.7[(~{S})-naphthalen-1-yl(octadecoxy)methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6ofd:
The crystal structure of octadecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase

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