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Summary Geometry Related PDB entries

UCI

Summary

Name:	(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)
Formula:	C21 H23 F3 N2 O4 S
Formal charge:	0
Formula weight:	456.479 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{R},5~{S})-1-ethylsulfonyl-5-phenyl-~{N}-[4-(trifluoromethyloxy)phenyl]piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1
InChIKey	InChI	1.06	BGPUEQUEKKTRNM-IAGOWNOFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)N1C[C@@H](C[C@H](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
SMILES	CACTVS	3.385	CC[S](=O)(=O)N1C[CH](C[CH](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)N1C[C@@H](C[C@H](C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)N1CC(CC(C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3

222415

건을2024-07-10부터공개중

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