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- ChemComp-508: (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 508
NameName: (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone

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Chemical information

Composition
Formula: C31H34N2O / Number of atoms: 68 / Formula weight: 450.614 / Formal charge: 0
Others

3ufl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 508 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UFL
History
Create componentNov 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / ZINC / 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 12.01O=C(N3C(c1ccccc1)CC(c2ccccc2)CC3)C6C5(c4ccccc4CCC5)CNC6
CACTVS 3.370O=C([CH]1CNC[C]12CCCc3ccccc23)N4CC[CH](C[CH]4c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.7.2c1ccc(cc1)C2CCN(C(C2)c3ccccc3)C(=O)C4CNCC45CCCc6c5cccc6

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SMILES CANONICAL

CACTVS 3.370O=C([C@@H]1CNC[C@]12CCCc3ccccc23)N4CC[C@H](C[C@H]4c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@@H]2CCN([C@@H](C2)c3ccccc3)C(=O)[C@@H]4CNC[C@]45CCCc6c5cccc6

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InChI

InChI 1.03InChI=1S/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/t26-,28+,29+,31+/m1/s1

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InChIKey

InChI 1.03MXPUWFOJTXJTTA-RNWXARPHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
OpenEye OEToolkits 1.7.2[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4R)-spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]methanone

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PDB entries

Showing all 1 items

PDB-3ufl:
Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency

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