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- ChemComp-T8X: 2-O-sulfo-alpha-D-glucopyranosyl -

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Basic information

EntryDatabase: PDB chemical components / ID: T8X
NameName: 2-O-sulfo-alpha-D-glucopyranosyl
Synonyms: 2-Palmitoyl-3-[2S,4S,6S,8S-tetramethyl-trans-2-tetracosenoyl]-2'-sulfate-alpha-alpha'-D-trehalose

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Chemical information

Composition
Formula: C56H104O16S / Number of atoms: 177 / Formula weight: 1065.48 / Formal charge: 0
Others

3t8x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T8X
History
Create componentAug 18, 2011
Modify value orderSep 19, 2011
Modify synonymsJun 5, 2020
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=S(=O)(O)OC2C(O)C(O)C(OC2OC1OC(CO)C(O)C(OC(=O)/C(=C/C(C)CC(C)CC(C)CCCCCCCCCCCCCCCC)C)C1OC(=O)CCCCCCCCCCCCCCC)CO
CACTVS 3.370CCCCCCCCCCCCCCCC[CH](C)C[CH](C)C[CH](C)C=C(C)C(=O)O[CH]1[CH](O)[CH](CO)O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[S](O)(=O)=O)[CH]1OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C=C(C)C(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[S](O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O

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InChI

InChI 1.03InChI=1S/C56H104O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h38,41-43,45-46,48-53,55-58,60-62H,7-37,39-40H2,1-6H3,(H,64,65,66)/b44-38+/t41-,42-,43-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1

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InChIKey

InChI 1.03NEVRXHPVRYSQOZ-ZZLYBKFXSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranoside
OpenEye OEToolkits 1.7.2[(2R,3R,4S,5R,6R)-5-hexadecanoyloxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-3-oxidanyl-oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate

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PDB entries

Showing all 1 items

PDB-3t8x:
Crystal structure of human CD1b in complex with synthetic antigenic diacylsulfoglycolipid SGL12 and endogenous spacer

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