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- ChemComp-K9G: [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azany... -

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Basic information

EntryDatabase: PDB chemical components / ID: K9G
NameName: [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate

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Chemical information

Composition
Formula: C42H83NO8P / Number of atoms: 135 / Formula weight: 761.084 / Formal charge: 0
Others

6mxm
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K9G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MXM
History
Create componentNov 13, 2018
Initial releaseMar 22, 2023
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 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

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InChI

InChI 1.03InChI=1S/C42H83NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3,(H,46,47)/t40-/m1/s1

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InChIKey

InChI 1.03BOJPVJHVFVFGBS-RRHRGVEJSA-N

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PDB entries

Showing all 2 items

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Cryo-EM structure of human Peroxisomal ABC Transporter ABCD1

PDB-8zto:
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