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- ChemComp-TWF: [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: TWF
NameName: [(1'R)-1'-{4-[2-(ethylamino)ethoxy]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: C28H30N2O3 / Number of atoms: 63 / Formula weight: 442.549 / Formal charge: 0
Others

8dus

Type: non-polymer / PDB classification: HETAIN / Three letter code: TWF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DUS
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 12.01CCNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
CACTVS 3.385CCNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
OpenEye OEToolkits 2.0.7CCNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O

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SMILES CANONICAL

CACTVS 3.385CCNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
OpenEye OEToolkits 2.0.7CCNCCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O

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InChI

InChI 1.06InChI=1S/C28H30N2O3/c1-2-29-16-17-33-24-11-8-20(9-12-24)26-25-13-10-23(31)18-22(25)19-28(14-15-28)30(26)27(32)21-6-4-3-5-7-21/h3-13,18,26,29,31H,2,14-17,19H2,1H3/t26-/m1/s1

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InChIKey

InChI 1.06MSGSRDMXJDRAEG-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1'R)-1'-{4-[2-(ethylamino)ethoxy]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-[2-(ethylamino)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-8dus:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone

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