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- ChemComp-EIS: N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy... -

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Basic information

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

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Chemical information

Composition
Formula: C36H69NO11S / Number of atoms: 118 / Formula weight: 723.998 / Formal charge: 0
Others

4gxg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EIS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GXG
History
Create componentSep 13, 2012
Initial releaseApr 10, 2013
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)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[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)CO)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)[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)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C36H69NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h23,25,29-31,33-36,38-39,41-42H,3-22,24,26-28H2,1-2H3,(H,37,40)(H,43,44,45)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1

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InChIKey

InChI 1.03FWVDYZZBQLRRDU-AZNTWQPMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-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]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate

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PDB entries

Showing all 4 items

PDB-4gh0:
Crystal structure of D48V mutant of human GLTP bound with 12:0 monosulfatide

PDB-4ghp:
Crystal Structure of D48V||A47D mutant of Human GLTP bound with 12:0 monosulfatide

PDB-4gxg:
Crystal structure of human GLTP bound with 12:0 monosulfatide (orthorhombic form; four subunits in asymmetric unit)

PDB-4h2z:
Crystal structure of human GLTP bound with 12:0 monosulfatide

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