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- ChemComp-OOC: octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: OOC
NameName: octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyranoside
Synonyms: N-BETA-OCTYL-THIO-MALTOSIDE

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Chemical information

Composition
Formula: C20H38O10S / Number of atoms: 69 / Formula weight: 470.575 / Formal charge: 0
Others

4cz9

Type: non-polymer / PDB classification: HETAIN / Three letter code: OOC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CZ9
History
Create componentApr 16, 2014
Initial releaseDec 17, 2014
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 12.01S(CCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
CACTVS 3.385CCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6CCCCCCCCS[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1

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InChIKey

InChI 1.03JHBBNAKIOKQRJS-AIIAIXEESA-N

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SYSTEMATIC NAME

ACDLabs 12.01octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyranoside
OpenEye OEToolkits 1.7.6(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-octylsulfanyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-4cz9:
Structure of the sodium proton antiporter PaNhaP from Pyrococcus abyssii at pH 4.

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