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Summary Geometry Related PDB entries

R1J

Summary

Name:	(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(prop-2-yn-1-yl)oxy]methyl}piperazine
Formula:	C18 H20 F4 N2 O4 S
Formal charge:	0
Formula weight:	436.421 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(prop-2-yn-1-yl)oxy]methyl}piperazine
OpenEye OEToolkits	2.0.7	(2~{R})-4-ethenylsulfonyl-1-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl]-2-(prop-2-ynoxymethyl)piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(F)c(ccc(c1)CN2CCN(CC2COCC#C)S(/C=C)(=O)=O)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H20F4N2O4S/c1-3-9-27-13-15-12-24(29(25,26)4-2)8-7-23(15)11-14-5-6-17(16(19)10-14)28-18(20,21)22/h1,4-6,10,15H,2,7-9,11-13H2/t15-/m1/s1
InChIKey	InChI	1.03	NQCGTCQEDROBSF-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(CN2CCN(C[C@@H]2COCC#C)[S](=O)(=O)C=C)ccc1OC(F)(F)F
SMILES	CACTVS	3.385	Fc1cc(CN2CCN(C[CH]2COCC#C)[S](=O)(=O)C=C)ccc1OC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CS(=O)(=O)N1CCN([C@H](C1)COCC#C)Cc2ccc(c(c2)F)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C=CS(=O)(=O)N1CCN(C(C1)COCC#C)Cc2ccc(c(c2)F)OC(F)(F)F

250835

PDB entries from 2026-03-18

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