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- ChemComp-4TD: (2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylpropoxy]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TD
NameName: (2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol
Synonyms: tetraerythritol propoxylate

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Chemical information

Composition
Formula: C17H36O8 / Number of atoms: 61 / Formula weight: 368.463 / Formal charge: 0
Others

4o9e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O9E
History
Create componentJan 8, 2014
Initial releaseApr 9, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C
CACTVS 3.385C[CH](O)COC[C](COC[CH](C)O)(COC[CH](C)O)COC[CH](C)O
OpenEye OEToolkits 1.7.6CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)COC[C@](COC[C@H](C)O)(COC[C@H](C)O)COC[C@@H](C)O
OpenEye OEToolkits 1.7.6C[C@H](COCC(COC[C@H](C)O)(COC[C@H](C)O)COC[C@H](C)O)O

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InChI

InChI 1.03InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m0/s1

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InChIKey

InChI 1.03GXEZGLLPFFKHGE-YHUYYLMFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2S)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol (non-preferred name)
OpenEye OEToolkits 1.7.6(2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol

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PDB entries

Showing all 2 items

PDB-4o9e:
Crystal structure of QdtA, a sugar 3,4-ketoisemerase from Thermoanaerobacterium thermosaccharolyticum in complex with TDP

PDB-4o9g:
Crystal structure of the H51N mutant of the 3,4-ketoisomerase QdtA from Thermoanaerobacterium thermosaccharolyticum in complex with TDP-4-keto-6-deoxyglucose

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