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- ChemComp-8KG: 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KG
NameName: 2-[(5R,7S)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one

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Chemical information

Composition
Formula: C21H27NO3 / Number of atoms: 52 / Formula weight: 341.444 / Formal charge: 0
Others

5pgy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8KG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PGY
History
Create componentFeb 10, 2017
Modify nameApr 18, 2017
Modify nameApr 27, 2017
Initial releaseNov 1, 2017
Other modificationJun 1, 2020
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 12.01c1c(cccc1)C3(CC(=O)N2CC(O)C2)C4CC5CC3CC(C4)C5O
CACTVS 3.385O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH]4O)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O

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InChI

InChI 1.03InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1

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InChIKey

InChI 1.03OAAZMUGLOXGVNH-TUOVGCFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-hydroxyazetidin-1-yl)-2-[(1R,2S,3S,5R,6S,7S)-6-hydroxy-2-phenyltricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one
OpenEye OEToolkits 2.0.61-(3-oxidanylazetidin-1-yl)-2-(6-oxidanyl-2-phenyl-2-adamantyl)ethanone

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PDB entries

Showing all 2 items

PDB-5pgy:
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)

PDB-5pgz:
CRYSTAL STRUCTURE OF MURINE 11BETA- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)

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