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- ChemComp-8KD: 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ET... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KD
NameName: 2-(2-benzyl-6-hydroxyadamantan-2-yl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one

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Chemical information

Composition
Formula: C22H29NO3 / Number of atoms: 55 / Formula weight: 355.471 / Formal charge: 0
Others

5pgx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8KD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PGX
History
Create componentFeb 10, 2017
Modify nameApr 18, 2017
Initial releaseNov 1, 2017
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 12.01c1ccccc1CC3(CC(=O)N2CC(O)C2)C5CC4C(C(CC3C4)C5)O
CACTVS 3.385O[CH]1CN(C1)C(=O)C[C]2(Cc3ccccc3)C4CC5CC2CC(C4)[CH]5O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2(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(Cc3ccccc3)C4CC5CC2CC(C4)[C@@H]5O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O

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InChI

InChI 1.03InChI=1S/C22H29NO3/c24-19-12-23(13-19)20(25)11-22(10-14-4-2-1-3-5-14)17-6-15-7-18(22)9-16(8-17)21(15)26/h1-5,15-19,21,24,26H,6-13H2/t15-,16+,17-,18+,21-,22-/m0/s1

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InChIKey

InChI 1.03TUDXSLUOQMCPRD-YORQRNKESA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1R,2R,3S,5R,6R,7S)-2-benzyl-6-hydroxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.61-(3-oxidanylazetidin-1-yl)-2-[6-oxidanyl-2-(phenylmethyl)-2-adamantyl]ethanone

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PDB entries

Showing all 1 items

PDB-5pgx:
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE

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