8KG

2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE

Created:	2017-02-10
Last modified:	2020-06-01

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2 entries where 8KG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	6

2D diagram of 8KG

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Chemical Component Summary
Name	2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Systematic Name (OpenEye OEToolkits)	1-(3-oxidanylazetidin-1-yl)-2-(6-oxidanyl-2-phenyl-2-adamantyl)ethanone
Formula	C₂₁ H₂₇ N O₃
Molecular Weight	341.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cccc1)C3(CC(=O)N2CC(O)C2)C4CC5CC3CC(C4)C5O
SMILES	CACTVS	3.385	O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH]4O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O
Canonical SMILES	CACTVS	3.385	O[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	OAAZMUGLOXGVNH-TUOVGCFYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.