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Summary Geometry Related PDB entries

A1JIG

Summary

Name:	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(2-hydroxyethylsulfanyl)-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:	C16 H18 F3 N3 O5 S
Formal charge:	0
Formula weight:	421.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(2-hydroxyethylsulfanyl)-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H18F3N3O5S/c17-8-3-7(4-9(18)12(8)19)10-5-22(21-20-10)13-14(25)11(6-24)27-16(15(13)26)28-2-1-23/h3-5,11,13-16,23-26H,1-2,6H2/t11-,13+,14+,15-,16+/m1/s1
InChIKey	InChI	1.06	KRSSJWKEXDRKBW-CHUNWDLHSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3
SMILES	CACTVS	3.385	OCCS[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)SCCO)CO)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)SCCO)CO)O

257179

PDB entries from 2026-07-29

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