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- ChemComp-TS7: [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'... -

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Basic information

EntryDatabase: PDB chemical components / ID: TS7
NameName: [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

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Chemical information

Composition
Formula: C30H32N2O3 / Number of atoms: 67 / Formula weight: 468.587 / Formal charge: 0
Others

8du8

Type: non-polymer / PDB classification: HETAIN / Three letter code: TS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DU8
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 12.01CCCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
CACTVS 3.385CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
OpenEye OEToolkits 2.0.7CCCN1CC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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SMILES CANONICAL

CACTVS 3.385CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
OpenEye OEToolkits 2.0.7CCCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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InChI

InChI 1.06InChI=1S/C30H32N2O3/c1-2-16-31-19-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)17-23(27)18-30(14-15-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,17,26,28,33H,2,14-16,18-20H2,1H3/t28-/m1/s1

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InChIKey

InChI 1.06GPFZMYCFXRTLLF-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)oxy]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-(1-propylazetidin-3-yl)oxyphenyl]spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

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PDB entries

Showing all 1 items

PDB-8du8:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-((1-propylazetidin-3-yl)oxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone

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