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8KG : Summary

Code

8KG

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(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 2.0.6 1-(3-oxidanylazetidin-1-yl)-2-(6-oxidanyl-2-phenyl-2-adamantyl)ethanone

Formula

C21 H27 N O3

Formal charge

0

Molecular weight

341.444 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

OAAZMUGLOXGVNH-TUOVGCFYSA-N
8KG

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-10

Last modified at

2020-06-01

Status

Released

Obsoleted

Not Assigned