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- ChemComp-TZ3: {(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}su... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZ3
NameName: {(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone

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Chemical information

Composition
Formula: C32H36N2O2S / Number of atoms: 73 / Formula weight: 512.705 / Formal charge: 0
Others

8dv8

Type: non-polymer / PDB classification: HETAIN / Three letter code: TZ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DV8
History
Create componentJul 29, 2022
Initial releaseNov 9, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01CCCN1CCC(C1)CSc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
CACTVS 3.385CCCN1CC[CH](CSc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
OpenEye OEToolkits 2.0.7CCCN1CCC(C1)CSc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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SMILES CANONICAL

CACTVS 3.385CCCN1CC[C@H](CSc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
OpenEye OEToolkits 2.0.7CCCN1CC[C@@H](C1)CSc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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InChI

InChI 1.06InChI=1S/C32H36N2O2S/c1-2-17-33-18-14-23(21-33)22-37-28-11-8-24(9-12-28)30-29-13-10-27(35)19-26(29)20-32(15-16-32)34(30)31(36)25-6-4-3-5-7-25/h3-13,19,23,30,35H,2,14-18,20-22H2,1H3/t23-,30+/m0/s1

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InChIKey

InChI 1.06FFOWVMHPRGKVKO-YUDQIZAISA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)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-[[(3~{S})-1-propylpyrrolidin-3-yl]methylsulfanyl]phenyl]spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

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PDB entries

Showing all 1 items

PDB-8dv8:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((2-(1-propylpyrrolidin-3-yl)ethyl)thio)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone

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