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- ChemComp-8KA: 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8KA
NameName: 2-[(1R,3S,5R,7S)-2-[4-(4-fluorophenyl)phenyl]-6-hydroxyadamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one

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Chemical information

Composition
Formula: C27H30FNO3 / Number of atoms: 62 / Formula weight: 435.53 / Formal charge: 0
Others

5pgw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8KA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PGW
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 12.01N1(CC(O)C1)C(=O)CC4(c2ccc(cc2)c3ccc(F)cc3)C6CC5C(C(CC4C5)C6)O
CACTVS 3.385O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH]4O)c5ccc(cc5)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc(cc2)F)C3(C4CC5CC3CC(C4)C5O)CC(=O)N6CC(C6)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CN(C1)C(=O)C[C@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccc(cc5)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc(cc2)F)C3(C4CC5CC3CC(C4)C5O)CC(=O)N6CC(C6)O

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InChI

InChI 1.03InChI=1S/C27H30FNO3/c28-23-7-3-17(4-8-23)16-1-5-20(6-2-16)27(13-25(31)29-14-24(30)15-29)21-9-18-10-22(27)12-19(11-21)26(18)32/h1-8,18-19,21-22,24,26,30,32H,9-15H2/t18-,19+,21-,22+,26-,27-/m1/s1

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InChIKey

InChI 1.03FBTIGDUFOZJGFY-YRDUTZFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1R,2S,3S,5R,6S,7S)-2-(4'-fluoro[1,1'-biphenyl]-4-yl)-6-hydroxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.62-[2-[4-(4-fluorophenyl)phenyl]-6-oxidanyl-2-adamantyl]-1-(3-oxidanylazetidin-1-yl)ethanone

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PDB entries

Showing all 1 items

PDB-5pgw:
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE

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