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- ChemComp-TZI: [(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZI
NameName: [(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}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: C32H35FN2O3 / Number of atoms: 73 / Formula weight: 514.63 / Formal charge: 0
Others

8dvb

Type: non-polymer / PDB classification: HETAIN / Three letter code: TZI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DVB
History
Create componentJul 29, 2022
Initial releaseNov 16, 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 12.01FCCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
CACTVS 3.385Oc1ccc2[CH](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[CH]6CCN(CCCF)C6)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCC6CCN(C6)CCCF

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[C@@H]6CCN(CCCF)C6)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4)O)c5ccc(cc5)OC[C@@H]6CCN(C6)CCCF

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InChI

InChI 1.06InChI=1S/C32H35FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-12,19,23,30,36H,4,13-18,20-22H2/t23-,30-/m1/s1

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InChIKey

InChI 1.06IBJKUVPBSMURBB-WVXBCFDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}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-[[(3~{R})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]methoxy]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-8dvb:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-butylpyrrolidin-3-yl)methoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone

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