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Summary Geometry Related PDB entries

LL5

Summary

Name:	(2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
Formula:	C16 H22 N4 O2 S
Formal charge:	0
Formula weight:	334.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3
SMILES	CACTVS	3.370	CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N
SMILES	OpenEye OEToolkits	1.7.0	CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N
InChI	InChI	1.03	InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1
InChIKey	InChI	1.03	XUGKZTMKTMWUPY-ZDUSSCGKSA-N

246704

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