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- ChemComp-QR8: (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})... -

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Basic information

EntryDatabase: PDB chemical components / ID: QR8
NameName: (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione

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Chemical information

Composition
Formula: C20H36O6 / Number of atoms: 62 / Formula weight: 372.496 / Formal charge: 0
Others

6zi2

Type: non-polymer / PDB classification: HETAIN / Three letter code: QR8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZI2
History
Create componentJul 28, 2020
Initial releaseOct 21, 2020
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 3.385C[CH]1C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](C)OC(=O)[CH](C)[CH](O)[CH](C)[CH]1O
OpenEye OEToolkits 2.0.7CC1CC(C(=O)C(C(C(C(OC(=O)C(C(C(C1O)C)O)C)C)C)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O
OpenEye OEToolkits 2.0.7C[C@H]1C[C@@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C)C

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InChI

InChI 1.03InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10-,11-,12-,13+,14+,15+,17-,18-,19-/m0/s1

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InChIKey

InChI 1.03OLPAVFVRSHWADO-ODNSKKOKSA-N

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PDB entries

Showing all 3 items

PDB-6zhz:
OleP-oleandolide(DEO) in high salt crystallization conditions

PDB-6zi2:
OleP-oleandolide(DEO) in low salt crystallization conditions

PDB-6zi7:
Crystal structure of OleP-oleandolide(DEO) bound to L-rhamnose

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