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- ChemComp-D3D: (19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22l... -

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Basic information

EntryDatabase: PDB chemical components / ID: D3D
NameName: (19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate

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Chemical information

Composition
Formula: C40H77O10P / Number of atoms: 128 / Formula weight: 749.007 / Formal charge: 0
Others

5wl1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WL1
History
Create componentOct 16, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01P(OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC\C=C\CCCCCCCC)=O)=O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC/C=C/CCCCCCCC

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InChI

InChI 1.03InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17+/t37-,38+/m1/s1

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InChIKey

InChI 1.03PAZGBAOHGQRCBP-UCZVXENKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
OpenEye OEToolkits 2.0.6[(2~{S})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate

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PDB entries

Showing all 2 items

PDB-5wki:
Crystal structure of PG90 TCR-CD1b-PG complex

PDB-5wl1:
Crystal Structure of Human CD1b in Complex with PG

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