English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

8K4

Summary

Name:	2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
Formula:	C22 H28 F N O2
Formal charge:	0
Formula weight:	357.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(1R,2s,3S,5S,7S)-2-(4-fluorophenyl)tricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-methoxyazetidin-1-yl)ethan-1-one
OpenEye OEToolkits	2.0.6	2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)F)C3(CC(=O)N2CC(C2)OC)C4CC5CC3CC(C4)C5
InChI	InChI	1.03	InChI=1S/C22H28FNO2/c1-26-20-12-24(13-20)21(25)11-22(16-2-4-19(23)5-3-16)17-7-14-6-15(9-17)10-18(22)8-14/h2-5,14-15,17-18,20H,6-13H2,1H3/t14-,15+,17-,18+,22-
InChIKey	InChI	1.03	WUEWLMUHOBWRQF-BPYUXQLRSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC(C3)CC2C4)c5ccc(F)cc5
SMILES	CACTVS	3.385	CO[CH]1CN(C1)C(=O)C[C]2(C3CC4CC(C3)CC2C4)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC1CN(C1)C(=O)CC2(C3CC4CC(C3)CC2C4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	2.0.6	COC1CN(C1)C(=O)CC2(C3CC4CC(C3)CC2C4)c5ccc(cc5)F

247947

PDB entries from 2026-01-21

PDB statistics

PDBj update info

Contact PDBj

numon