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Summary Geometry Related PDB entries

8KD

Summary

Name:	2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Formula:	C22 H29 N O3
Formal charge:	0
Formula weight:	355.471 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(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	2.0.6	1-(3-oxidanylazetidin-1-yl)-2-[6-oxidanyl-2-(phenylmethyl)-2-adamantyl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1CC3(CC(=O)N2CC(O)C2)C5CC4C(C(CC3C4)C5)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	TUDXSLUOQMCPRD-YORQRNKESA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CN(C1)C(=O)C[C@@]2(Cc3ccccc3)C4CC5CC2CC(C4)[C@@H]5O
SMILES	CACTVS	3.385	O[CH]1CN(C1)C(=O)C[C]2(Cc3ccccc3)C4CC5CC2CC(C4)[CH]5O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CC2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CC2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O

249697

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