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Summary Geometry Related PDB entries

LL4

Summary

Name:	4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
Formula:	C17 H23 N3 O2 S
Formal charge:	0
Formula weight:	333.448 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
OpenEye OEToolkits	1.7.0	4-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pentan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CCC(c1onc(n1)c2sccc2)CC3)CCC(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
SMILES	CACTVS	3.370	CC(C)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)CCC(=O)N1CCC(CC1)c2nc(no2)c3cccs3
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CCC(=O)N1CCC(CC1)c2nc(no2)c3cccs3
InChI	InChI	1.03	InChI=1S/C17H23N3O2S/c1-12(2)5-6-15(21)20-9-7-13(8-10-20)17-18-16(19-22-17)14-4-3-11-23-14/h3-4,11-13H,5-10H2,1-2H3
InChIKey	InChI	1.03	QWPAQBJBWLSPSH-UHFFFAOYSA-N

222926

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