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Summary Geometry Related PDB entries

DNK

Summary

Name:	(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H25 N O3
Formal charge:	0
Formula weight:	351.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1
InChIKey	InChI	1.03	RWIUNGUJHWADDD-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4
SMILES	CACTVS	3.385	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)[C@@H](c1ccccc1)C(=O)N2CCC3(CC2)Oc4ccccc4O3
SMILES	OpenEye OEToolkits	2.0.6	CC(C)C(c1ccccc1)C(=O)N2CCC3(CC2)Oc4ccccc4O3

226707

数据于2024-10-30公开中

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