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Summary Geometry Related PDB entries

3SE

Summary

Name:	4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
Formula:	C14 H15 F3 N4 O2 S
Formal charge:	0
Formula weight:	360.355 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
OpenEye OEToolkits	1.7.2	4,4,4-tris(fluoranyl)-1-[4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3
InChI	InChI	1.03	InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2
InChIKey	InChI	1.03	HHWOKDABGQJATF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
SMILES	CACTVS	3.370	FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
SMILES	OpenEye OEToolkits	1.7.2	c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F

222926

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