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- ChemComp-4S7: 1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium -

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Basic information

EntryDatabase: PDB chemical components / ID: 4S7
NameName: 1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium
Synonyms: octadecyl hydrogen (R)-(3-azidopropyl)phosphonate

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Chemical information

Composition
Formula: C21H45N3O3P / Number of atoms: 73 / Formula weight: 418.574 / Formal charge: 1
Others

4zxf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4S7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZXF
History
Create componentMay 20, 2015
Initial releaseMay 25, 2016
Other modificationSep 4, 2019
Modify synonymsMar 1, 2021
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 12.01C(CP(O)(=O)OCCCCCCCCCCCCCCCCCC)C\N=[N+]=N
CACTVS 3.385CCCCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=N
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=N)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=N
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=N)O

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InChI

InChI 1.03InChI=1S/C21H44N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-28(25,26)21-18-19-23-24-22/h22H,2-21H2,1H3/p+1

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InChIKey

InChI 1.03ZBOFNSYOCJATLZ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.011-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium
OpenEye OEToolkits 1.9.2azanylidene-[3-[octadecoxy(oxidanyl)phosphoryl]propylimino]azanium

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PDB entries

Showing all 1 items

PDB-4zxf:
Crystal Structure of a Soluble Variant of Monoglyceride Lipase from Saccharomyces Cerevisiae in Complex with a Substrate Analog

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