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Summary Geometry Related PDB entries

WH2

Summary

Name:	N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine
Formula:	C22 H30 N2 O2 S
Formal charge:	0
Formula weight:	386.551 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl]ethan-1-amine
OpenEye OEToolkits	2.0.7	~{N}-[(3-methoxythiophen-2-yl)methyl]-2-[(9~{R})-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1ccccn1
InChI	InChI	1.06	InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1
InChIKey	InChI	1.06	DMNOVGJWPASQDL-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)C2)c4ccccn4
SMILES	CACTVS	3.385	COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4ccccn4
SMILES	OpenEye OEToolkits	2.0.7	COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c4ccccn4

218853

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