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- ChemComp-7ED: 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7ED
NameName: 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
Synonyms: octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate)

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Chemical information

Composition
Formula: C42H50O8 / Number of atoms: 100 / Formula weight: 682.842 / Formal charge: 0
Others

5tlt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7ED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TLT
History
Create componentOct 14, 2016
Initial releaseJan 18, 2017
Modify synonymsMar 13, 2021
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

ACDLabs 12.01CCC(C(c1ccc(O)cc1)C(OCCCCCCCCOC(=O)C(C(CC)c2ccc(cc2)O)c3ccc(cc3)O)=O)c4ccc(O)cc4
CACTVS 3.385CC[CH]([CH](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 2.0.6CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]([C@@H](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 2.0.6CC[C@H](c1ccc(cc1)O)[C@H](c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O

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InChI

InChI 1.03InChI=1S/C42H50O8/c1-3-37(29-11-19-33(43)20-12-29)39(31-15-23-35(45)24-16-31)41(47)49-27-9-7-5-6-8-10-28-50-42(48)40(32-17-25-36(46)26-18-32)38(4-2)30-13-21-34(44)22-14-30/h11-26,37-40,43-46H,3-10,27-28H2,1-2H3/t37-,38?,39+,40?/m1/s1

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InChIKey

InChI 1.03XRQONWRQMXAXHV-ZKPVUCJJSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
OpenEye OEToolkits 2.0.68-[2,3-bis(4-hydroxyphenyl)pentanoyloxy]octyl (2~{R},3~{S})-2,3-bis(4-hydroxyphenyl)pentanoate

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PDB entries

Showing all 1 items

PDB-5tlt:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate)

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