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- ChemComp-TW6: [(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: TW6
NameName: [(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

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Chemical information

Composition
Formula: C27H28N2O3 / Number of atoms: 60 / Formula weight: 428.523 / Formal charge: 0
Others

8duk

Type: non-polymer / PDB classification: HETAIN / Three letter code: TW6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DUK
History
Create componentJul 28, 2022
Initial releaseJul 5, 2023
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 12.01CNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
CACTVS 3.385CNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
OpenEye OEToolkits 2.0.7CNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O

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SMILES CANONICAL

CACTVS 3.385CNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
OpenEye OEToolkits 2.0.7CNCCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O

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InChI

InChI 1.06InChI=1S/C27H28N2O3/c1-28-15-16-32-23-10-7-19(8-11-23)25-24-12-9-22(30)17-21(24)18-27(13-14-27)29(25)26(31)20-5-3-2-4-6-20/h2-12,17,25,28,30H,13-16,18H2,1H3/t25-/m1/s1

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InChIKey

InChI 1.06KHXUKSQBIZHFOJ-RUZDIDTESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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