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- ChemComp-33O: 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: 33O
NameName: 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol
Synonyms: Tridecaethyleneglycol

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Chemical information

Composition
Formula: C26H54O14 / Number of atoms: 94 / Formula weight: 590.699 / Formal charge: 0
Others

4tpr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 33O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TPR
History
Create componentJun 10, 2014
Modify descriptorSep 5, 2014
Initial releaseJul 29, 2015
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 12.01O(CCOCCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO
CACTVS 3.385OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
OpenEye OEToolkits 1.9.2C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O

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SMILES CANONICAL

CACTVS 3.385OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
OpenEye OEToolkits 1.9.2C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O

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InChI

InChI 1.03InChI=1S/C26H54O14/c27-1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-21-23-39-25-26-40-24-22-38-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28/h27-28H,1-26H2

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InChIKey

InChI 1.03AKWFJQNBHYVIPY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol
OpenEye OEToolkits 1.9.22-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

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PDB entries

Showing all 5 items

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Structure of Tau5 antibody Fab fragment

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Crystal Structure of Nitronate Monooxygenase from Cyberlindnera saturnus

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Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor

PDB-7cww:
Crystal structure of TsrL

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