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- ChemComp-ER0: [(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,... -

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Basic information

EntryDatabase: PDB chemical components / ID: ER0
NameName: [(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate

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Chemical information

Composition
Formula: C26H52O5 / Number of atoms: 83 / Formula weight: 444.688 / Formal charge: 0
Others

6lpj

Type: non-polymer / PDB classification: HETAIN / Three letter code: ER0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LPJ
History
Create componentJan 16, 2020
Initial releaseNov 25, 2020
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

CACTVS 3.385CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(=O)OC[CH](O)[CH](O)CO
OpenEye OEToolkits 2.0.7CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(C(CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=O)OC[C@@H](O)[C@@H](O)CO
OpenEye OEToolkits 2.0.7C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCCC(=O)OC[C@H]([C@H](CO)O)O

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InChI

InChI 1.03InChI=1S/C26H52O5/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(30)31-19-25(29)24(28)18-27/h20-25,27-29H,6-19H2,1-5H3/t21-,22-,23-,24+,25-/m1/s1

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InChIKey

InChI 1.03RSTFOCYJXCUQHZ-UUFXTFJOSA-N

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PDB entries

Showing all 3 items

PDB-6lpj:
A2AR crystallized in EROCOC17+4, LCP-SFX at 277 K

PDB-6lpk:
A2AR crystallized in EROCOC17+4, LCP-SFX at 293 K

PDB-6lpl:
A2AR crystallized in EROCOC17+4, SS-ROX at 100 K

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