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- ChemComp-TX9: [(1'R)-6'-hydroxy-1'-(4-{[(3S)-1-pentylpyrrolidin-3-yl]methoxy}ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: TX9
NameName: [(1'R)-6'-hydroxy-1'-(4-{[(3S)-1-pentylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

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Chemical information

Composition
Formula: C34H40N2O3 / Number of atoms: 79 / Formula weight: 524.693 / Formal charge: 0
Others

8dv5

Type: non-polymer / PDB classification: HETAIN / Three letter code: TX9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DV5
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 12.01CCCCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
CACTVS 3.385CCCCCN1CC[CH](COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
OpenEye OEToolkits 2.0.7CCCCCN1CCC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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SMILES CANONICAL

CACTVS 3.385CCCCCN1CC[C@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
OpenEye OEToolkits 2.0.7CCCCCN1CC[C@@H](C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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InChI

InChI 1.06InChI=1S/C34H40N2O3/c1-2-3-7-19-35-20-16-25(23-35)24-39-30-13-10-26(11-14-30)32-31-15-12-29(37)21-28(31)22-34(17-18-34)36(32)33(38)27-8-5-4-6-9-27/h4-6,8-15,21,25,32,37H,2-3,7,16-20,22-24H2,1H3/t25-,32+/m0/s1

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InChIKey

InChI 1.06IJSGCDMEERVARD-ZOYWYXQUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1'R)-6'-hydroxy-1'-(4-{[(3S)-1-pentylpyrrolidin-3-yl]methoxy}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-pentylpyrrolidin-3-yl]methoxy]phenyl]spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

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PDB entries

Showing all 1 items

PDB-8dv5:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((1-pentylpyrrolidin-3-yl)methoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone

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