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- ChemComp-TQF: [(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TQF
NameName: [(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

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Chemical information

Composition
Formula: C29H30N2O3 / Number of atoms: 64 / Formula weight: 454.56 / Formal charge: 0
Others

8du6

Type: non-polymer / PDB classification: HETAIN / Three letter code: TQF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DU6
History
Create componentJul 28, 2022
Initial releaseNov 9, 2022
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 12.01CCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
CACTVS 3.385CCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
OpenEye OEToolkits 2.0.7CCN1CC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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SMILES CANONICAL

CACTVS 3.385CCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
OpenEye OEToolkits 2.0.7CCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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InChI

InChI 1.06InChI=1S/C29H30N2O3/c1-2-30-18-25(19-30)34-24-11-8-20(9-12-24)27-26-13-10-23(32)16-22(26)17-29(14-15-29)31(27)28(33)21-6-4-3-5-7-21/h3-13,16,25,27,32H,2,14-15,17-19H2,1H3/t27-/m1/s1

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InChIKey

InChI 1.06KYSPUCBQKNTERK-HHHXNRCGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits 2.0.7[(1~{R})-1-[4-(1-ethylazetidin-3-yl)oxyphenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

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PDB entries

Showing all 1 items

PDB-8du6:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-ethylazetidin-3-yl)oxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone

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