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- ChemComp-0SG: N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0SG
NameName: N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide

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Chemical information

Composition
Formula: C36H69NO14S2 / Number of atoms: 122 / Formula weight: 804.061 / Formal charge: 0
Others

4f7c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0SG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F7C
History
Create componentMay 22, 2012
Initial releaseNov 9, 2012
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 12.01O=S(=O)(O)OCC1OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C(O)C(OS(=O)(=O)O)C1O
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1

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InChIKey

InChI 1.03JBJSVLZKWGLXMO-AZNTWQPMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
OpenEye OEToolkits 1.7.6[(2R,3R,4S,5S,6R)-2-[(2S,3R)-2-(dodecanoylamino)-3-oxidanyl-octadec-4-enoxy]-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

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PDB entries

Showing all 5 items

PDB-4f7c:
Crystal structure of bovine CD1d with bound C12-di-sulfatide

PDB-4ghs:
Crystal structure of human GLTP bound with 12:0 disulfatide (orthorombic form; two subunits in asymmetric unit)

PDB-4gix:
Crystal structure of human GLTP bound with 12:0 disulfatide

PDB-4gvt:
Crystal structure of D48V mutant of human GLTP bound with 12:0 disulfatide (hexagonal form)

PDB-4gxd:
Crystal structure of D48V mutant of human GLTP bound with 12:0 disulfatide

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