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Summary Geometry Related PDB entries

A1I5L

Summary

Name:	1-[(2~{S})-2-(2-azaspiro[3.3]heptan-2-ylcarbonyl)-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one
Formula:	C23 H28 F3 N3 O3
Formal charge:	0
Formula weight:	451.482 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(2~{S})-2-(2-azaspiro[3.3]heptan-2-ylcarbonyl)-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H28F3N3O3/c1-2-19(30)29-11-10-27(13-18(29)21(32)28-14-22(15-28)8-3-9-22)20(31)12-16-4-6-17(7-5-16)23(24,25)26/h4-7,18H,2-3,8-15H2,1H3/t18-/m0/s1
InChIKey	InChI	1.06	YBJGCZMOFCWVJX-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(C[C@H]1C(=O)N2CC3(CCC3)C2)C(=O)Cc4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(C[CH]1C(=O)N2CC3(CCC3)C2)C(=O)Cc4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(C[C@H]1C(=O)N2CC3(C2)CCC3)C(=O)Cc4ccc(cc4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1C(=O)N2CC3(C2)CCC3)C(=O)Cc4ccc(cc4)C(F)(F)F

250835

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