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- ChemComp-37X: Octyl Glucose Neopentyl Glycol -

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Basic information

EntryDatabase: PDB chemical components / ID: 37X
NameName: Octyl Glucose Neopentyl Glycol

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Chemical information

Composition
Formula: C27H52O12 / Number of atoms: 91 / Formula weight: 568.695 / Formal charge: 0
Others

4twk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 37X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TWK
History
Create componentJul 2, 2014
Initial releaseAug 6, 2014
Modify descriptorSep 5, 2014
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(CC(CCCCCC)(CCCCCC)COC1OC(CO)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO
CACTVS 3.385CCCCCCC(CCCCCC)(CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.9.2CCCCCCC(CCCCCC)(COC1C(C(C(C(O1)CO)O)O)O)COC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCC(CCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.9.2CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C27H52O12/c1-3-5-7-9-11-27(12-10-8-6-4-2,15-36-25-23(34)21(32)19(30)17(13-28)38-25)16-37-26-24(35)22(33)20(31)18(14-29)39-26/h17-26,28-35H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m0/s1

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InChIKey

InChI 1.03TYXCLOLHZMMLEK-RNDJEAJNSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(beta-L-glucopyranosyloxy)methyl]-2-hexyloctyl beta-L-glucopyranoside
OpenEye OEToolkits 1.9.2(2S,3S,4R,5R,6S)-2-[2-hexyl-2-[[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 5 items

PDB-4twk:
Crystal structure of human two pore domain potassium ion channel TREK1 (K2P2.1)

PDB-5c65:
Structure of the human glucose transporter GLUT3 / SLC2A3

PDB-5oc0:
Structure of E. coli superoxide oxidase

PDB-6y7f:
Crystal structure of human ELOVL fatty acid elongase 7 (ELOVL7)

PDB-7aar:
sugar/H+ symporter STP10 in inward open conformation

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