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- ChemComp-SIL: [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPH... -

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Basic information

EntryDatabase: PDB chemical components / ID: SIL
NameName: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate
Synonyms: O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE; O-[(S)-IPG] 6-HEXENYL PHOSPHONATE

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Chemical information

Composition
Formula: C12H23O5P / Number of atoms: 41 / Formula weight: 278.282 / Formal charge: 0
Others

1r50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SIL / Model coordinates PDB-ID: 1R50
History
Create componentOct 16, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
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 10.04O=P(OCC1OC(OC1)(C)C)(O)CCCC\C=C
CACTVS 3.341CC1(C)OC[CH](CO[P](O)(=O)CCCCC=C)O1
OpenEye OEToolkits 1.5.0CC1(OCC(O1)COP(=O)(CCCCC=C)O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)OC[C@H](CO[P@@](O)(=O)CCCCC=C)O1
OpenEye OEToolkits 1.5.0CC1(OC[C@@H](O1)CO[P@](=O)(CCCCC=C)O)C

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InChI

InChI 1.03InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1

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InChIKey

InChI 1.03BUTLRPVAJSANIT-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen (R)-hex-5-en-1-ylphosphonate
OpenEye OEToolkits 1.5.0[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-hex-5-enyl-phosphinic acid

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PDB entries

Showing all 1 items

PDB-1r50:
Bacillus subtilis lipase A with covalently bound Sc-IPG-phosphonate-inhibitor

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