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- ChemComp-70E: 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: 70E
NameName: 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
Synonyms: C36 GLUCOSE MONOMYCOLATE; C36 GMM

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Chemical information

Composition
Formula: C42H82O8 / Number of atoms: 132 / Formula weight: 715.096 / Formal charge: 0
Others

5l2j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 70E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L2J
History
Create componentAug 4, 2016
Other modificationAug 4, 2016
Other modificationAug 15, 2016
Initial releaseNov 16, 2016
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C(OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=O
CACTVS 3.385CCCCCCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.5CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.5CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37+,38-,39+,40-,42-/m1/s1

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InChIKey

InChI 1.03YOCZDGRJDQLKHW-GWLFWXKWSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
OpenEye OEToolkits 2.0.5[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2~{R},3~{R})-3-oxidanyl-2-tetradecyl-docosanoate

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PDB entries

Showing all 2 items

PDB-5l2j:
Crystal Structure of human CD1b in complex with C36-GMM

PDB-5l2k:
Crystal structure of GEM42 TCR-CD1b-GMM complex

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