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SummaryGeometryRelated PDB entries

J5Q

Summary
Name:(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
Formula:C21 H22 F N3 O4 S
Formal charge:0
Formula weight:431.48 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H22FN3O4S/c1-12-5-7-15(8-6-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-3-2-4-14(22)9-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
InChIKeyInChI1.03LTAMTECRMDNLJJ-IFLJBQAJSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)cc1
SMILESCACTVS3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cccc(c4)F)O
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cccc(c4)F)O

218500

PDB entries from 2024-04-17

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