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- ChemComp-R3V: (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: R3V
NameName: (5R,6S)-5-(4-{2-[(3S)-3-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

6vmu
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: R3V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VMU
History
Create componentJan 29, 2020
Initial releaseFeb 5, 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 12.01C1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
CACTVS 3.385C[CH]1CCN(CCOc2ccc(cc2)[CH]3[CH](CCc4cc(O)ccc34)c5ccccc5)C1
OpenEye OEToolkits 2.0.7CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCN(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5)C1
OpenEye OEToolkits 2.0.7C[C@H]1CCN(C1)CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O

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InChI

InChI 1.03InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1

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InChIKey

InChI 1.03JAVIIUAYGNOEAR-PEXXQYNDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,6S)-5-(4-{2-[(3S)-3-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-[(3~{S})-3-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-7ujf:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative with Selective Estrogen Receptor Degrader Properties

PDB-7ujw:
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with a Methylated Lasofoxifene Derivative that Possesses Selective Estrogen Receptor Degrader Activities

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