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- ChemComp-DB3: (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DB3
NameName: (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide

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Chemical information

Composition
Formula: C44H83NO9 / Number of atoms: 137 / Formula weight: 770.131 / Formal charge: 0
Others

3arf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DB3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ARF
History
Create componentDec 6, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCC\C=C/C/C=C/CCCCC
CACTVS 3.370CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCC[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)CCCCCCCCC\C=C/C/C=C/CCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC[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)CCCCCCCCC/C=C\C/C=C/CCCCC)O)O

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InChI

InChI 1.03InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11+,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1

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InChIKey

InChI 1.03WSXMIFGRYXQZQZ-HJCGRHBQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
OpenEye OEToolkits 1.7.0(11Z,14E)-N-[(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]icosa-11,14-dienamide

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PDB entries

Showing all 2 items

PDB-3arf:
Ternary crystal structure of the mouse NKT TCR-CD1d-C20:2

PDB-3vwj:
Ternary crystal structure of the human NKT TCR-CD1d-C20:2 complex

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