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- ChemComp-C8F: 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8F
NameName: 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
Synonyms: (2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL

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Chemical information

Composition
Formula: C38H66FNO9 / Number of atoms: 115 / Formula weight: 699.93 / Formal charge: 0
Others

3gmo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GMO
History
Create componentApr 7, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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 10.04Fc1ccc(cc1)CCCCCCCC(=O)NC(COC2OC(C(O)C(O)C2O)CO)C(O)C(O)CCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCc2ccc(F)cc2
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCc2ccc(cc2)F)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCC[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)CCCCCCCc2ccc(F)cc2
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC[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)CCCCCCCc2ccc(cc2)F)O)O

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InChI

InChI 1.03InChI=1S/C38H66FNO9/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-31(42)34(44)30(27-48-38-37(47)36(46)35(45)32(26-41)49-38)40-33(43)21-18-15-12-13-16-19-28-22-24-29(39)25-23-28/h22-25,30-32,34-38,41-42,44-47H,2-21,26-27H2,1H3,(H,40,43)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1

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InChIKey

InChI 1.03FBUHIWMNUBFIJZ-ZORUMLJWSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
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-octadecan-2-yl]-8-(4-fluorophenyl)octanamide

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PDB entries

Showing all 1 items

PDB-3gmo:
Structure of mouse CD1d in complex with C8PhF

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