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Summary Geometry PCM/PTM Related PDB entries

U47

Summary

Name:	(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(1H-1,2,3-triazol-4-yl)methoxy]methyl}piperazine
Formula:	C18 H21 F4 N5 O4 S
Formal charge:	0
Formula weight:	479.449 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(1H-1,2,3-triazol-4-yl)methoxy]methyl}piperazine
OpenEye OEToolkits	2.0.7	(2~{R})-4-ethenylsulfonyl-1-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl]-2-(1~{H}-1,2,3-triazol-4-ylmethoxymethyl)piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(F)cc(CN2C(COCc1cnnn1)CN(CC2)S(\C=C)(=O)=O)ccc3OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H21F4N5O4S/c1-2-32(28,29)27-6-5-26(15(10-27)12-30-11-14-8-23-25-24-14)9-13-3-4-17(16(19)7-13)31-18(20,21)22/h2-4,7-8,15H,1,5-6,9-12H2,(H,23,24,25)/t15-/m1/s1
InChIKey	InChI	1.03	FWYJSNSBSOKARB-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(CN2CCN(C[C@@H]2COCc3c[nH]nn3)[S](=O)(=O)C=C)ccc1OC(F)(F)F
SMILES	CACTVS	3.385	Fc1cc(CN2CCN(C[CH]2COCc3c[nH]nn3)[S](=O)(=O)C=C)ccc1OC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CS(=O)(=O)N1CCN([C@H](C1)COCc2c[nH]nn2)Cc3ccc(c(c3)F)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C=CS(=O)(=O)N1CCN(C(C1)COCc2c[nH]nn2)Cc3ccc(c(c3)F)OC(F)(F)F

258222

PDB entries from 2026-08-19

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