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- ChemComp-MFJ: [(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: MFJ
NameName: [(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid

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Chemical information

Composition
Formula: C23H29O4P / Number of atoms: 57 / Formula weight: 400.448 / Formal charge: 0
Others

6of5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OF5
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 12.01c1ccc2c(cccc2c1)C(OCC=[C@H]/C=C\CC/C=C\CCC)P(=O)(O)O
CACTVS 3.385CCCC=CCCC=CC=CCO[CH](c1cccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCC=CCCC=CC=CCOC(c1cccc2c1cccc2)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CCC\C=C/CC\C=C/C=C/CO[C@@H](c1cccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCC/C=C\CC/C=C\C=C\CO[C@@H](c1cccc2c1cccc2)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C23H29O4P/c1-2-3-4-5-6-7-8-9-10-13-19-27-23(28(24,25)26)22-18-14-16-20-15-11-12-17-21(20)22/h4-5,8-18,23H,2-3,6-7,19H2,1H3,(H2,24,25,26)/b5-4-,9-8-,13-10+/t23-/m1/s1

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InChIKey

InChI 1.03NQBCLJOVYMZXNE-MNTXUOLASA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.7[(~{R})-[(2~{E},4~{Z},8~{Z})-dodeca-2,4,8-trienoxy]-naphthalen-1-yl-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6of5:
The crystal structure of dodecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase

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