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Summary Geometry Related PDB entries

OS9

Summary

Name:	8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one
Synonyms:	LMD-009
Formula:	C29 H33 N3 O3
Formal charge:	0
Formula weight:	471.591 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H33N3O3/c1-34-26-12-5-6-13-27(26)35-25-11-7-10-24(20-25)21-31-18-15-29(16-19-31)28(33)30-22-32(29)17-14-23-8-3-2-4-9-23/h2-13,20H,14-19,21-22H2,1H3,(H,30,33)
InChIKey	InChI	1.06	MRXASGVUQJVWMP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1Oc2cccc(CN3CCC4(CC3)N(CCc5ccccc5)CNC4=O)c2
SMILES	CACTVS	3.385	COc1ccccc1Oc2cccc(CN3CCC4(CC3)N(CCc5ccccc5)CNC4=O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NCN4CCc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NCN4CCc5ccccc5

220113

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