ER0

[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate

Created:	2020-01-16
Last modified:	2020-11-25

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3 entries where ER0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	83
Chiral Atom Count	5
Bond Count	82
Aromatic Bond Count	0

2D diagram of ER0

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Chemical Component Summary
Name	[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate
Formula	C₂₆ H₅₂ O₅
Molecular Weight	444.688
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(=O)OC[CH](O)[CH](O)CO
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(C(CO)O)O
Canonical SMILES	CACTVS	3.385	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=O)OC[C@@H](O)[C@@H](O)CO
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCCC(=O)OC[C@H]([C@H](CO)O)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	RSTFOCYJXCUQHZ-UUFXTFJOSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.