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- ChemComp-49X: (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 49X
NameName: (1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
Synonyms: GCK152

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Chemical information

Composition
Formula: C39H67NO8 / Number of atoms: 115 / Formula weight: 677.951 / Formal charge: 0
Others

4y4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 49X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y4H
History
Create componentFeb 18, 2015
Initial releaseMay 27, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / 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 12.01O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](NC(=O)CCCCCCCc1ccccc1)C=C[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCC(C(C(C=CC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCc2ccccc2)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)/C=C/[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC[C@H]([C@H]([C@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCc2ccccc2)O)O

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InChI

InChI 1.03InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1

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InChIKey

InChI 1.03RWGUVAAXYHWJFZ-CSYYKWSVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
OpenEye OEToolkits 1.9.2N-[(E,3S,4S,5R)-1-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4,5-bis(oxidanyl)nonadec-1-en-3-yl]-8-phenyl-octanamide

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PDB entries

Showing all 1 items

PDB-4y4h:
Crystal structure of the mCD1d/GCK152/iNKTCR ternary complex

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