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Summary Geometry Related PDB entries

69Y

Summary

Name:	4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
Formula:	C17 H19 F3 N2 O2
Formal charge:	0
Formula weight:	340.34 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
OpenEye OEToolkits	2.0.4	4,4,4-tris(fluoranyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKey	InChI	1.03	IBVDSAFESRHIBV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)c3ccccc3
SMILES	CACTVS	3.385	FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc(cc1)C2=NOC3(C2)CCN(CC3)C(=O)CCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)C2=NOC3(C2)CCN(CC3)C(=O)CCC(F)(F)F

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