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SummaryGeometryRelated PDB entries

KOE

Summary
Name:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:C20 H17 Br F3 N3 O4 S
Formal charge:0
Formula weight:532.331 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H17BrF3N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20-/m1/s1
InChIKeyInChI1.03SPFBQIPGOIBLKZ-DABHTEOTSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@H](Sc2cccc(Br)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
SMILESCACTVS3.385OC[CH]1O[CH](Sc2cccc(Br)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)Br)S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)Br)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O

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PDB entries from 2024-07-17

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