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- ChemComp-6ER: (S)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethyl)phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ER
NameName: (S)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethyl)phosphate

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Chemical information

Composition
Formula: C20H41NO8P / Number of atoms: 71 / Formula weight: 454.515 / Formal charge: 0
Others

5irx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ER / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IRX
History
Create componentMar 23, 2016
Other modificationMar 29, 2016
Other modificationJun 2, 2016
Initial releaseMar 30, 2022
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

CACTVS 3.385CCCCCC(=O)OC[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 2.0.5CCCCCC(=O)OCC(COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCC(=O)OC[C@@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 2.0.5CCCCCC(=O)OC[C@@H](COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC

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InChI

InChI 1.03InChI=1S/C20H41NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18,24H,6-17H2,1-5H3/t18-/m0/s1

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InChIKey

InChI 1.03ZQODAMILHYQXDS-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-7s4l:
CryoEM structure of Methylotuvimicrobium alcaliphilum 20Z pMMO in a POPC nanodisc at 2.46 Angstrom resolution

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