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- ChemComp-0O8: (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: 0O8
NameName: (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
Synonyms: PERIFOSINE

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Chemical information

Composition
Formula: C25H53NO4P / Number of atoms: 84 / Formula weight: 462.666 / Formal charge: 1
Others

4e6c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0O8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E6C
History
Create componentMar 29, 2012
Initial releaseOct 26, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01O=P(O)(OC1CC[N+](C)(C)CC1)OCCCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCO[P](O)(=O)OC1CC[N+](C)(C)CC1
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[N+](CC1)(C)C

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCCCCO[P](O)(=O)OC1CC[N+](C)(C)CC1
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OC1CC[N+](CC1)(C)C

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InChI

InChI 1.03InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3/p+1

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InChIKey

InChI 1.03SZFPYBIJACMNJV-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.014-{[(R)-hydroxy(octadecyloxy)phosphoryl]oxy}-1,1-dimethylpiperidinium
OpenEye OEToolkits 1.7.6(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4e6c:
p38a-perifosine Complex

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