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- ChemComp-TT5: [(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: TT5
NameName: [(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

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Chemical information

Composition
Formula: C31H34N2O3 / Number of atoms: 70 / Formula weight: 482.613 / Formal charge: 0
Others

8du9

Type: non-polymer / PDB classification: HETAIN / Three letter code: TT5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DU9
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 12.01Oc1cc2CC3(CC3)N(C(c2cc1)c1ccc(OCCN2CCCCC2)cc1)C(=O)c1ccccc1
CACTVS 3.385Oc1ccc2[CH](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCCN6CCCCC6

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCCN6CCCCC6

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InChI

InChI 1.06InChI=1S/C31H34N2O3/c34-26-11-14-28-25(21-26)22-31(15-16-31)33(30(35)24-7-3-1-4-8-24)29(28)23-9-12-27(13-10-23)36-20-19-32-17-5-2-6-18-32/h1,3-4,7-14,21,29,34H,2,5-6,15-20,22H2/t29-/m1/s1

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InChIKey

InChI 1.06BYQGDTXJSFJTRF-GDLZYMKVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-8du9:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone

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