data_J4E # _chem_comp.id J4E _chem_comp.name "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 F N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-01 _chem_comp.pdbx_modified_date 2019-07-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 431.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J4E _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6QLQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal J4E C10 C1 C 0 1 N N N -20.527 5.317 0.170 2.111 -3.069 -1.412 C10 J4E 1 J4E C17 C2 C 0 1 Y N N -14.355 8.023 -0.393 -3.742 -0.499 0.701 C17 J4E 2 J4E C20 C3 C 0 1 Y N N -12.343 8.896 2.647 -6.064 1.650 -1.332 C20 J4E 3 J4E C21 C4 C 0 1 Y N N -11.031 8.985 2.139 -7.294 1.290 -0.808 C21 J4E 4 J4E C24 C5 C 0 1 Y N N -11.930 8.441 -0.031 -6.221 -0.231 0.701 C24 J4E 5 J4E C01 C6 C 0 1 N N N -25.225 8.680 -6.281 8.514 0.799 0.010 C01 J4E 6 J4E C02 C7 C 0 1 Y N N -24.196 8.977 -5.181 7.026 1.039 0.006 C02 J4E 7 J4E C03 C8 C 0 1 Y N N -23.686 10.289 -4.963 6.530 2.290 -0.315 C03 J4E 8 J4E C04 C9 C 0 1 Y N N -22.733 10.598 -3.955 5.168 2.514 -0.320 C04 J4E 9 J4E C05 C10 C 0 1 Y N N -22.232 9.599 -3.087 4.294 1.481 -0.002 C05 J4E 10 J4E C07 C11 C 0 1 N N S -19.955 8.436 -1.710 1.879 0.146 0.464 C07 J4E 11 J4E C09 C12 C 0 1 N N R -19.872 6.235 -0.848 1.711 -2.130 -0.272 C09 J4E 12 J4E C12 C13 C 0 1 N N R -18.375 6.408 -0.541 0.186 -2.112 -0.138 C12 J4E 13 J4E C14 C14 C 0 1 N N S -17.781 7.468 -1.516 -0.210 -1.125 0.965 C14 J4E 14 J4E C16 C15 C 0 1 Y N N -15.711 8.152 -0.158 -2.464 -0.256 0.290 C16 J4E 15 J4E C18 C16 C 0 1 Y N N -13.257 8.379 0.443 -4.982 0.124 0.173 C18 J4E 16 J4E C19 C17 C 0 1 Y N N -13.404 8.591 1.807 -4.909 1.069 -0.848 C19 J4E 17 J4E C23 C18 C 0 1 Y N N -10.843 8.752 0.775 -7.371 0.351 0.208 C23 J4E 18 J4E C27 C19 C 0 1 N N R -18.501 8.792 -1.421 0.361 0.256 0.628 C27 J4E 19 J4E C29 C20 C 0 1 Y N N -22.724 8.292 -3.294 4.796 0.226 0.321 C29 J4E 20 J4E C30 C21 C 0 1 Y N N -23.675 7.993 -4.308 6.159 0.008 0.318 C30 J4E 21 J4E F22 F1 F 0 1 N N N -10.003 9.260 2.916 -8.423 1.857 -1.288 F22 J4E 22 J4E N15 N1 N 0 1 Y N N -16.360 7.593 -1.268 -1.670 -1.044 1.050 N15 J4E 23 J4E N25 N2 N 0 1 Y N N -14.245 7.341 -1.631 -3.653 -1.419 1.678 N25 J4E 24 J4E N26 N3 N 0 1 Y N N -15.408 7.104 -2.129 -2.414 -1.713 1.859 N26 J4E 25 J4E O08 O1 O 0 1 N N N -20.487 7.524 -0.774 2.179 -0.810 -0.555 O08 J4E 26 J4E O11 O2 O 0 1 N N N -21.861 5.127 -0.243 3.536 -3.175 -1.463 O11 J4E 27 J4E O13 O3 O 0 1 N N N -18.162 6.867 0.780 -0.398 -1.703 -1.376 O13 J4E 28 J4E O28 O4 O 0 1 N N N -17.979 9.621 -2.444 0.059 1.169 1.685 O28 J4E 29 J4E S06 S1 S 0 1 N N N -21.000 9.921 -1.780 2.555 1.763 -0.006 S06 J4E 30 J4E H102 H1 H 0 0 N N N -20.000 4.352 0.202 1.679 -4.055 -1.240 H102 J4E 31 J4E H101 H2 H 0 0 N N N -20.503 5.781 1.167 1.742 -2.671 -2.357 H101 J4E 32 J4E H201 H3 H 0 0 N N N -12.523 9.067 3.698 -6.008 2.382 -2.123 H201 J4E 33 J4E H241 H4 H 0 0 N N N -11.750 8.236 -1.076 -6.282 -0.963 1.493 H241 J4E 34 J4E H013 H5 H 0 0 N N N -24.702 8.422 -7.213 8.913 1.011 1.001 H013 J4E 35 J4E H011 H6 H 0 0 N N N -25.860 7.837 -5.971 8.714 -0.241 -0.247 H011 J4E 36 J4E H012 H7 H 0 0 N N N -25.851 9.569 -6.447 8.989 1.452 -0.721 H012 J4E 37 J4E H031 H8 H 0 0 N N N -24.041 11.089 -5.595 7.210 3.092 -0.562 H031 J4E 38 J4E H041 H9 H 0 0 N N N -22.384 11.615 -3.849 4.781 3.491 -0.571 H041 J4E 39 J4E H071 H10 H 0 0 N N N -20.006 8.001 -2.719 2.324 -0.174 1.406 H071 J4E 40 J4E H091 H11 H 0 0 N N N -19.987 5.807 -1.855 2.154 -2.481 0.660 H091 J4E 41 J4E H121 H12 H 0 0 N N N -17.863 5.449 -0.707 -0.169 -3.110 0.121 H121 J4E 42 J4E H141 H13 H 0 0 N N N -17.923 7.084 -2.537 0.193 -1.462 1.920 H141 J4E 43 J4E H161 H14 H 0 0 N N N -16.178 8.596 0.709 -2.149 0.427 -0.486 H161 J4E 44 J4E H191 H15 H 0 0 N N N -14.393 8.515 2.235 -3.950 1.346 -1.260 H191 J4E 45 J4E H231 H16 H 0 0 N N N -9.853 8.814 0.347 -8.333 0.077 0.617 H231 J4E 46 J4E H271 H17 H 0 0 N N N -18.394 9.234 -0.419 -0.081 0.615 -0.302 H271 J4E 47 J4E H291 H18 H 0 0 N N N -22.366 7.493 -2.661 4.120 -0.579 0.569 H291 J4E 48 J4E H301 H19 H 0 0 N N N -24.013 6.973 -4.416 6.550 -0.969 0.564 H301 J4E 49 J4E H111 H20 H 0 0 N N N -22.305 4.555 0.372 3.862 -3.756 -2.164 H111 J4E 50 J4E H131 H21 H 0 0 N N N -18.516 6.236 1.396 -0.184 -2.282 -2.121 H131 J4E 51 J4E H281 H22 H 0 0 N N N -17.074 9.833 -2.249 0.396 2.064 1.540 H281 J4E 52 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal J4E C01 C02 SING N N 1 J4E C02 C03 DOUB Y N 2 J4E C02 C30 SING Y N 3 J4E C03 C04 SING Y N 4 J4E C30 C29 DOUB Y N 5 J4E C04 C05 DOUB Y N 6 J4E C29 C05 SING Y N 7 J4E C05 S06 SING N N 8 J4E O28 C27 SING N N 9 J4E N26 N25 DOUB Y N 10 J4E N26 N15 SING Y N 11 J4E S06 C07 SING N N 12 J4E C07 C27 SING N N 13 J4E C07 O08 SING N N 14 J4E N25 C17 SING Y N 15 J4E C14 C27 SING N N 16 J4E C14 N15 SING N N 17 J4E C14 C12 SING N N 18 J4E N15 C16 SING Y N 19 J4E C09 O08 SING N N 20 J4E C09 C12 SING N N 21 J4E C09 C10 SING N N 22 J4E C12 O13 SING N N 23 J4E C17 C16 DOUB Y N 24 J4E C17 C18 SING N N 25 J4E O11 C10 SING N N 26 J4E C24 C18 DOUB Y N 27 J4E C24 C23 SING Y N 28 J4E C18 C19 SING Y N 29 J4E C23 C21 DOUB Y N 30 J4E C19 C20 DOUB Y N 31 J4E C21 C20 SING Y N 32 J4E C21 F22 SING N N 33 J4E C10 H102 SING N N 34 J4E C10 H101 SING N N 35 J4E C20 H201 SING N N 36 J4E C24 H241 SING N N 37 J4E C01 H013 SING N N 38 J4E C01 H011 SING N N 39 J4E C01 H012 SING N N 40 J4E C03 H031 SING N N 41 J4E C04 H041 SING N N 42 J4E C07 H071 SING N N 43 J4E C09 H091 SING N N 44 J4E C12 H121 SING N N 45 J4E C14 H141 SING N N 46 J4E C16 H161 SING N N 47 J4E C19 H191 SING N N 48 J4E C23 H231 SING N N 49 J4E C27 H271 SING N N 50 J4E C29 H291 SING N N 51 J4E C30 H301 SING N N 52 J4E O11 H111 SING N N 53 J4E O13 H131 SING N N 54 J4E O28 H281 SING N N 55 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor J4E InChI InChI 1.03 "InChI=1S/C21H22FN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1" J4E InChIKey InChI 1.03 LEJGTTBPRKJROI-IFLJBQAJSA-N J4E SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)cc1" J4E SMILES CACTVS 3.385 "Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)cc1" J4E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(cc4)F)O" J4E SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(cc4)F)O" # _pdbx_chem_comp_identifier.comp_id J4E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J4E "Create component" 2019-02-01 RCSB J4E "Initial release" 2019-07-10 RCSB ##