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- ChemComp-SRV: (2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: SRV
NameName: (2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid

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Chemical information

Composition
Formula: C45H84O11 / Number of atoms: 140 / Formula weight: 801.142 / Formal charge: 0
Others

6mss

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SRV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MSS
History
Create componentOct 18, 2018
Initial releaseOct 2, 2019
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 12.01OC1C(O)C(O)C(OC1C(O)=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)C)OC(=O)CCCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCC(=O)O[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O)COC(=O)CCCCCCCC[CH](C)CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)C(=O)O)O)O)O)COC(=O)CCCCCCCCC(C)CCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC

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InChI

InChI 1.03InChI=1S/C45H84O11/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-39(47)55-37(35-54-45-42(50)40(48)41(49)43(56-45)44(51)52)34-53-38(46)32-28-24-21-20-23-27-31-36(3)30-26-22-11-9-7-5-2/h36-37,40-43,45,48-50H,4-35H2,1-3H3,(H,51,52)/t36-,37+,40-,41-,42+,43-,45-/m0/s1

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InChIKey

InChI 1.03GTQHUJVSZUDBBM-ASILJYLZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
OpenEye OEToolkits 2.0.6(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-2-heptadecanoyloxy-3-[(10~{S})-10-methyloctadecanoyl]oxy-propoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6mss:
Diversity in the type II Natural Killer T cell receptor repertoire and antigen specificity leads to differing CD1d docking strategies

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