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- ChemComp-RL4: (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: RL4
NameName: (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

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Chemical information

Composition
Formula: C29H33NO2 / Number of atoms: 65 / Formula weight: 427.578 / Formal charge: 0
Others

6vpk
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: RL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VPK
History
Create componentFeb 13, 2020
Initial releaseMar 18, 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

ACDLabs 12.01CC1CCCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
CACTVS 3.385C[CH]1CCCN1CCOc2ccc(cc2)[CH]3[CH](CCc4cc(O)ccc34)c5ccccc5
OpenEye OEToolkits 2.0.7CC1CCCN1CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCN1CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5
OpenEye OEToolkits 2.0.7C[C@@H]1CCCN1CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O

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InChI

InChI 1.03InChI=1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27-,29+/m1/s1

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InChIKey

InChI 1.03MMWIJVMRMZLIPV-NRZUKODWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
OpenEye OEToolkits 2.0.7(5~{R},6~{S})-5-[4-[2-[(2~{R})-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

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PDB entries

Showing all 2 items

PDB-7ujm:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative That Increases Receptor Resonance Time in the Nucleus of Breast Cancer Cells

PDB-7ujy:
Estrogen receptor alpha ligand binding domain Y537S mutant in complex with a methylated lasofoxifene derivative that enhances estrogen receptor alpha nuclear resonance time

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