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- ChemComp-GM3: N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETRACOSANAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: GM3
NameName: N-{1-[(hexopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide

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Chemical information

Composition
Formula: C50H99NO8 / Number of atoms: 158 / Formula weight: 842.323 / Formal charge: 0
Others

2bv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GM3 / Model coordinates PDB-ID: 2BV7
History
Create componentJun 23, 2005
Modify descriptorJun 4, 2011
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 10.04O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47+,48-,49+,50-/m0/s1

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InChIKey

InChI 1.03OOIZAFBOLVYGJT-HDTBOXPDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R)-1-[(alpha-D-glucopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide
OpenEye OEToolkits 1.5.0N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-icosan-2-yl]tetracosanamide

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PDB entries

Showing all 1 items

PDB-2bv7:
Crystal structure of GLTP with bound GM3

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