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Summary Geometry Related PDB entries

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Summary

Name:	(2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
Formula:	C13 H16 F3 N3 O3
Formal charge:	0
Formula weight:	319.28 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	(2~{R})-4-(furan-2-ylcarbonyl)-2-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C(=O)NCC(F)(F)F)C(C)C1)c1ccco1
InChI	InChI	1.06	InChI=1S/C13H16F3N3O3/c1-9-7-18(11(20)10-3-2-6-22-10)4-5-19(9)12(21)17-8-13(14,15)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,21)/t9-/m0/s1
InChIKey	InChI	1.06	ZYLVNONXIHUQRE-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2ccco2
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2ccco2

222415

数据于2024-07-10公开中

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