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- ChemComp-7DW: 11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7DW
NameName: 11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide

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Chemical information

Composition
Formula: C41H72FNO9 / Number of atoms: 124 / Formula weight: 742.01 / Formal charge: 0
Others

4y2d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y2D
History
Create componentFeb 13, 2015
Initial releaseMay 27, 2015
External linksUniChem / ChemSpider / ChEBI / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Fc1ccc(cc1)CCCCCCCCCCC(=O)NC(COC2OC(C(O)C(O)C2O)CO)C(O)C(O)CCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCCc2ccc(F)cc2
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCc2ccc(cc2)F)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc2ccc(F)cc2
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCc2ccc(cc2)F)O)O

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InChI

InChI 1.03InChI=1S/C41H72FNO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(45)37(47)33(30-51-41-40(50)39(49)38(48)35(29-44)52-41)43-36(46)24-21-18-15-12-11-13-16-19-22-31-25-27-32(42)28-26-31/h25-28,33-35,37-41,44-45,47-50H,2-24,29-30H2,1H3,(H,43,46)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1

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InChIKey

InChI 1.03GIXLTJURKGIRDL-IWVUWWQKSA-N

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SYSTEMATIC NAME

ACDLabs 12.0111-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
OpenEye OEToolkits 1.9.211-(4-fluorophenyl)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]undecanamide

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PDB entries

Showing all 1 items

PDB-4y2d:
Crystal structure of the mCD1d/7DW8-5/iNKTCR ternary complex

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