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- ChemComp-FEE: N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: FEE
NameName: N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyoctyl}tetracosanamide

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Chemical information

Composition
Formula: C39H77NO9 / Number of atoms: 126 / Formula weight: 704.03 / Formal charge: 0
Others

3g08

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FEE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G08
History
Create componentFeb 9, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / LipidMaps / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCC)CCCCCCCCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCC)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O

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InChI

InChI 1.03InChI=1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1

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InChIKey

InChI 1.03MPKIDHIOYNMFES-CLTBVUQJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyoctyl}tetracosanamide
OpenEye OEToolkits 1.5.0N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-nonan-2-yl]tetracosanamide

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PDB entries

Showing all 2 items

PDB-3arb:
Ternary crystal structure of the NKT TCR-CD1d-alpha-galactosylceramide analogue-OCH

PDB-3g08:
Crystal structure of the alpha-galactosylceramide analog OCH in complex with mouse CD1d

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