data_J5W # _chem_comp.id J5W _chem_comp.name "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-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 J5W _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 6QLT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 J5W C20 C1 C 0 1 Y N N -12.556 8.573 0.449 -5.046 -0.516 0.224 C20 J5W 1 J5W C21 C2 C 0 1 Y N N -11.280 8.775 -0.094 -4.873 -1.395 1.290 C21 J5W 2 J5W C22 C3 C 0 1 Y N N -10.150 9.123 0.625 -5.971 -2.003 1.866 C22 J5W 3 J5W C24 C4 C 0 1 Y N N -11.463 9.022 2.562 -7.421 -0.869 0.327 C24 J5W 4 J5W C28 C5 C 0 1 N N R -17.961 9.065 -1.252 0.269 -0.398 -0.497 C28 J5W 5 J5W C01 C6 C 0 1 N N N -24.667 9.054 -5.824 8.460 -0.468 -0.258 C01 J5W 6 J5W C02 C7 C 0 1 Y N N -23.635 9.343 -4.886 6.990 -0.788 -0.168 C02 J5W 7 J5W C03 C8 C 0 1 Y N N -23.099 8.326 -4.135 6.581 -2.043 0.244 C03 J5W 8 J5W C04 C9 C 0 1 Y N N -22.135 8.562 -3.176 5.235 -2.339 0.329 C04 J5W 9 J5W C05 C10 C 0 1 Y N N -23.177 10.649 -4.582 6.053 0.177 -0.491 C05 J5W 10 J5W C06 C11 C 0 1 Y N N -22.193 10.906 -3.607 4.705 -0.112 -0.409 C06 J5W 11 J5W C07 C12 C 0 1 Y N N -21.676 9.863 -2.855 4.291 -1.374 -0.000 C07 J5W 12 J5W C09 C13 C 0 1 N N S -19.398 8.747 -1.645 1.785 -0.198 -0.415 C09 J5W 13 J5W C11 C14 C 0 1 N N R -19.301 6.426 -0.718 1.525 2.104 0.204 C11 J5W 14 J5W C12 C15 C 0 1 N N N -20.063 5.565 0.324 1.925 3.126 1.270 C12 J5W 15 J5W C14 C16 C 0 1 N N R -17.811 6.593 -0.345 -0.002 1.997 0.147 C14 J5W 16 J5W C16 C17 C 0 1 N N S -17.138 7.712 -1.360 -0.393 0.930 -0.879 C16 J5W 17 J5W C18 C18 C 0 1 Y N N -15.097 8.318 -0.059 -2.560 -0.019 -0.046 C18 J5W 18 J5W C19 C19 C 0 1 Y N N -13.723 8.208 -0.324 -3.869 0.136 -0.402 C19 J5W 19 J5W C23 C20 C 0 1 Y N N -10.239 9.224 1.990 -7.242 -1.741 1.386 C23 J5W 20 J5W C25 C21 C 0 1 Y N N -12.571 8.682 1.784 -6.330 -0.254 -0.257 C25 J5W 21 J5W F30 F1 F 0 1 N N N -13.682 8.478 2.458 -6.505 0.597 -1.291 F30 J5W 22 J5W N17 N1 N 0 1 Y N N -15.781 7.825 -1.157 -1.849 0.767 -0.886 N17 J5W 23 J5W N26 N2 N 0 1 Y N N -13.689 7.647 -1.603 -3.877 0.997 -1.436 N26 J5W 24 J5W N27 N3 N 0 1 Y N N -14.839 7.432 -2.050 -2.666 1.348 -1.692 N27 J5W 25 J5W O10 O1 O 0 1 N N N -19.976 7.744 -0.763 2.078 0.829 0.534 O10 J5W 26 J5W O13 O2 O 0 1 N N N -21.384 5.297 -0.230 3.342 3.312 1.243 O13 J5W 27 J5W O15 O3 O 0 1 N N N -17.728 7.055 0.895 -0.502 1.629 1.434 O15 J5W 28 J5W O29 O4 O 0 1 N N N -17.468 9.903 -2.252 -0.030 -1.384 -1.486 O29 J5W 29 J5W S08 S1 S 0 1 N N N -20.375 10.161 -1.651 2.572 -1.747 0.106 S08 J5W 30 J5W H211 H1 H 0 0 N N N -11.169 8.649 -1.161 -3.882 -1.601 1.666 H211 J5W 31 J5W H221 H2 H 0 0 N N N -9.214 9.312 0.120 -5.838 -2.684 2.693 H221 J5W 32 J5W H241 H3 H 0 0 N N N -11.575 9.127 3.631 -8.415 -0.669 -0.044 H241 J5W 33 J5W H281 H4 H 0 0 N N N -17.895 9.488 -0.239 -0.107 -0.727 0.471 H281 J5W 34 J5W H012 H5 H 0 0 N N N -24.222 8.856 -6.810 8.805 -0.072 0.697 H012 J5W 35 J5W H013 H6 H 0 0 N N N -25.228 8.168 -5.491 9.015 -1.376 -0.498 H013 J5W 36 J5W H011 H7 H 0 0 N N N -25.349 9.914 -5.895 8.623 0.274 -1.040 H011 J5W 37 J5W H031 H8 H 0 0 N N N -23.441 7.315 -4.299 7.315 -2.793 0.500 H031 J5W 38 J5W H041 H9 H 0 0 N N N -21.713 7.720 -2.648 4.916 -3.319 0.651 H041 J5W 39 J5W H051 H10 H 0 0 N N N -23.601 11.484 -5.121 6.376 1.158 -0.809 H051 J5W 40 J5W H061 H11 H 0 0 N N N -21.842 11.915 -3.446 3.974 0.642 -0.662 H061 J5W 41 J5W H091 H12 H 0 0 N N N -19.400 8.367 -2.677 2.167 0.092 -1.394 H091 J5W 42 J5W H111 H13 H 0 0 N N N -19.370 5.938 -1.701 1.903 2.425 -0.767 H111 J5W 43 J5W H122 H14 H 0 0 N N N -19.527 4.620 0.498 1.430 4.076 1.067 H122 J5W 44 J5W H121 H15 H 0 0 N N N -20.155 6.114 1.273 1.625 2.762 2.253 H121 J5W 45 J5W H141 H16 H 0 0 N N N -17.285 5.637 -0.486 -0.424 2.958 -0.146 H141 J5W 46 J5W H161 H17 H 0 0 N N N -17.312 7.329 -2.376 -0.055 1.234 -1.870 H161 J5W 47 J5W H181 H18 H 0 0 N N N -15.541 8.716 0.841 -2.172 -0.639 0.748 H181 J5W 48 J5W H231 H19 H 0 0 N N N -9.372 9.455 2.591 -8.097 -2.219 1.840 H231 J5W 49 J5W H131 H20 H 0 0 N N N -21.884 4.769 0.382 3.667 3.948 1.895 H131 J5W 50 J5W H151 H21 H 0 0 N N N -18.110 6.425 1.494 -0.287 2.259 2.135 H151 J5W 51 J5W H291 H22 H 0 0 N N N -16.568 10.135 -2.056 0.361 -2.251 -1.309 H291 J5W 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 J5W C01 C02 SING N N 1 J5W C02 C05 DOUB Y N 2 J5W C02 C03 SING Y N 3 J5W C05 C06 SING Y N 4 J5W C03 C04 DOUB Y N 5 J5W C06 C07 DOUB Y N 6 J5W C04 C07 SING Y N 7 J5W C07 S08 SING N N 8 J5W O29 C28 SING N N 9 J5W N27 N26 DOUB Y N 10 J5W N27 N17 SING Y N 11 J5W S08 C09 SING N N 12 J5W C09 C28 SING N N 13 J5W C09 O10 SING N N 14 J5W N26 C19 SING Y N 15 J5W C16 C28 SING N N 16 J5W C16 N17 SING N N 17 J5W C16 C14 SING N N 18 J5W N17 C18 SING Y N 19 J5W O10 C11 SING N N 20 J5W C11 C14 SING N N 21 J5W C11 C12 SING N N 22 J5W C14 O15 SING N N 23 J5W C19 C18 DOUB Y N 24 J5W C19 C20 SING N N 25 J5W O13 C12 SING N N 26 J5W C21 C20 DOUB Y N 27 J5W C21 C22 SING Y N 28 J5W C20 C25 SING Y N 29 J5W C22 C23 DOUB Y N 30 J5W C25 F30 SING N N 31 J5W C25 C24 DOUB Y N 32 J5W C23 C24 SING Y N 33 J5W C21 H211 SING N N 34 J5W C22 H221 SING N N 35 J5W C24 H241 SING N N 36 J5W C28 H281 SING N N 37 J5W C01 H012 SING N N 38 J5W C01 H013 SING N N 39 J5W C01 H011 SING N N 40 J5W C03 H031 SING N N 41 J5W C04 H041 SING N N 42 J5W C05 H051 SING N N 43 J5W C06 H061 SING N N 44 J5W C09 H091 SING N N 45 J5W C11 H111 SING N N 46 J5W C12 H122 SING N N 47 J5W C12 H121 SING N N 48 J5W C14 H141 SING N N 49 J5W C16 H161 SING N N 50 J5W C18 H181 SING N N 51 J5W C23 H231 SING N N 52 J5W O13 H131 SING N N 53 J5W O15 H151 SING N N 54 J5W O29 H291 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 J5W InChI InChI 1.03 "InChI=1S/C21H22FN3O4S/c1-12-6-8-13(9-7-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)14-4-2-3-5-15(14)22/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1" J5W InChIKey InChI 1.03 SPWDDLPVHYIRJF-IFLJBQAJSA-N J5W SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4F)cc1" J5W SMILES CACTVS 3.385 "Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccccc4F)cc1" J5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccccc4F)O" J5W SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccccc4F)O" # _pdbx_chem_comp_identifier.comp_id J5W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-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 J5W "Create component" 2019-02-01 EBI J5W "Initial release" 2019-07-10 RCSB ##