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- ChemComp-JTJ: N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alph... -

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Basic information

EntryDatabase: PDB chemical components / ID: JTJ
NameName: N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide

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Chemical information

Composition
Formula: C58H107NO9 / Number of atoms: 175 / Formula weight: 962.471 / Formal charge: 0
Others

6mja

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JTJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MJA
History
Create componentSep 21, 2018
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / ChEBI / Metabolights / 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(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C1C(C(C(C(O1)CO)OCc2ccc(cc2)C)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(C)cc2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)C)O)O)C(C(CCCCCCCCCCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccc(cc2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

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InChI

InChI 1.03InChI=1S/C58H107NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-53(62)59-50(54(63)51(61)39-37-35-33-31-29-17-15-13-11-9-7-5-2)47-67-58-56(65)55(64)57(52(45-60)68-58)66-46-49-43-41-48(3)42-44-49/h41-44,50-52,54-58,60-61,63-65H,4-40,45-47H2,1-3H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1

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InChIKey

InChI 1.03GIVNZRSPYYODFU-NDRZXRLISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide
OpenEye OEToolkits 2.0.6~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide

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PDB entries

Showing all 1 items

PDB-6mja:
Crystal structure of the mCD1d/xxo (JJ294) /iNKTCR ternary complex

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