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- ChemComp-K8U: [(2~{S})-2-hexadecanoyloxy-3-[[(2~{R})-3-[[(2~{S})-3-[(5~{E},8~{E... -

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Basic information

EntryDatabase: PDB chemical components / ID: K8U
NameName: [(2~{S})-2-hexadecanoyloxy-3-[[(2~{R})-3-[[(2~{S})-3-[(5~{E},8~{E},11~{Z},14~{E})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9~{E},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2- ...Name: [(2~{S})-2-hexadecanoyloxy-3-[[(2~{R})-3-[[(2~{S})-3-[(5~{E},8~{E},11~{Z},14~{E})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9~{E},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propyl] icosanoate

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Chemical information

Composition
Formula: C83H150O17P2 / Number of atoms: 252 / Formula weight: 1482.016 / Formal charge: 0
Others

8got

Type: non-polymer / PDB classification: HETAIN / Three letter code: K8U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GOT
History
Create componentSep 12, 2022
Initial releaseMay 24, 2023
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

CACTVS 3.385CCCCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)O)OC(=O)CCCCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C\C\C=C\CCCCC)OC(=O)CCCCCCC/C=C/C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C\C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/C/C=C\CCCCC)O)OC(=O)CCCCCCCCCCCCCCC

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InChI

InChI 1.06InChI=1S/C83H150O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-47-51-55-59-63-67-80(85)93-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-40-35-31-27-23-19-15-11-7-3)74-94-81(86)68-64-60-56-52-48-45-42-39-37-34-30-26-22-18-14-10-6-2/h22-23,26-27,34-35,37,40,42,45,52,56,77-79,84H,5-21,24-25,28-33,36,38-39,41,43-44,46-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/b26-22+,27-23-,37-34-,40-35+,45-42+,56-52+/t77-,78+,79+/m1/s1

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InChIKey

InChI 1.06UOSHLVKGNDKXAL-XFYAQXJZSA-N

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PDB entries

Showing all 1 items

PDB-8got:
Crystal structure of wild-type protease 3C from Seneca Valley Virus

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