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- ChemComp-49Y: (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-gala... -

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Basic information

EntryDatabase: PDB chemical components / ID: 49Y
NameName: (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide

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Chemical information

Composition
Formula: C46H87NO9 / Number of atoms: 143 / Formula weight: 798.184 / Formal charge: 0
Others

4y4k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 49Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y4K
History
Create componentFeb 18, 2015
Initial releaseMay 27, 2015
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)CC\C=C/CCCCC2CC2CCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCC=CCCCC[CH]2C[CH]2CCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCC=CCCCCC2CC2CCCCCCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCC[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)CC\C=C/CCCC[C@@H]2C[C@H]2CCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC[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)CC/C=C\CCCC[C@@H]2C[C@H]2CCCCCCCCCC)O)O

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InChI

InChI 1.03InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-39(49)42(51)38(35-55-46-45(54)44(53)43(52)40(34-48)56-46)47-41(50)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-17-12-10-8-6-4-2/h20,24,36-40,42-46,48-49,51-54H,3-19,21-23,25-35H2,1-2H3,(H,47,50)/b24-20-/t36-,37-,38+,39+,40-,42+,43+,44+,45-,46+/m1/s1

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InChIKey

InChI 1.03MUTIAULHGSSWRA-AHDGLNOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
OpenEye OEToolkits 1.9.2(Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]non-4-enamide

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PDB entries

Showing all 1 items

PDB-4y4k:
Crystal structure of the mCD1d/EF77/iNKTCR ternary complex

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