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- ChemComp-L9H: [(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9H
NameName: [(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] octadecanoate

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Chemical information

Composition
Formula: C45H89O12P / Number of atoms: 147 / Formula weight: 853.155 / Formal charge: 0
Others

8k9r

Type: non-polymer / PDB classification: HETAIN / Three letter code: L9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8K9R
History
Create componentAug 21, 2023
Initial releaseDec 20, 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 3.385CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC

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InChI

InChI 1.06InChI=1S/C45H89O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40-45,47-51H,3-37H2,1-2H3,(H,52,53)/t38-,40-,41-,42+,43-,44-,45-/m1/s1

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InChIKey

InChI 1.06DCGQAFILALMHKI-ZUOUNGDVSA-N

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PDB entries

Showing all 1 items

PDB-8k9r:
Cryo EM structure of the products-bound PGAP1(Bst1)-H443N from Chaetomium thermophilum

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