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- ChemComp-095: tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 095
NameName: tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

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Chemical information

Composition
Formula: C17H20N2O4 / Number of atoms: 43 / Formula weight: 316.352 / Formal charge: 0
Others

3udk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 95 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UDK
History
Create componentNov 1, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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(OC1CCOCC1)C4NCC3(c2ccccc2NC3=O)C4
CACTVS 3.370O=C(OC1CCOCC1)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCOCC4)C(=O)N2

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SMILES CANONICAL

CACTVS 3.370O=C(OC1CCOCC1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34
OpenEye OEToolkits 1.7.2c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4CCOCC4)C(=O)N2

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InChI

InChI 1.03InChI=1S/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/m1/s1

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InChIKey

InChI 1.03HIOAPSYSJQPIRC-RHSMWYFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits 1.7.2oxan-4-yl (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

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PDB entries

Showing all 1 items

PDB-3udk:
Crystal Structure of BACE with Compound 6

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