data_J5Q # _chem_comp.id J5Q _chem_comp.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" _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 J5Q _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 6QLN _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 J5Q C20 C1 C 0 1 Y N N -12.936 8.481 0.166 -4.966 -0.362 0.114 C20 J5Q 1 J5Q C21 C2 C 0 1 Y N N -12.964 8.508 1.563 -6.235 -0.090 -0.393 C21 J5Q 2 J5Q C22 C3 C 0 1 Y N N -11.808 8.752 2.236 -7.347 -0.665 0.192 C22 J5Q 3 J5Q C24 C4 C 0 1 Y N N -10.580 8.952 1.680 -7.201 -1.511 1.280 C24 J5Q 4 J5Q C26 C5 C 0 1 Y N N -11.688 8.672 -0.440 -4.826 -1.213 1.208 C26 J5Q 5 J5Q C01 C6 C 0 1 N N N -25.282 9.000 -5.642 8.543 -0.595 -0.166 C01 J5Q 6 J5Q C02 C7 C 0 1 Y N N -24.183 9.320 -4.698 7.066 -0.882 -0.089 C02 J5Q 7 J5Q C03 C8 C 0 1 Y N N -23.471 8.327 -4.046 6.626 -2.117 0.353 C03 J5Q 8 J5Q C04 C9 C 0 1 Y N N -22.445 8.610 -3.150 5.273 -2.384 0.426 C04 J5Q 9 J5Q C05 C10 C 0 1 Y N N -23.797 10.627 -4.394 6.154 0.091 -0.454 C05 J5Q 10 J5Q C06 C11 C 0 1 Y N N -22.770 10.919 -3.505 4.799 -0.169 -0.384 C06 J5Q 11 J5Q C07 C12 C 0 1 Y N N -22.073 9.919 -2.858 4.353 -1.410 0.055 C07 J5Q 12 J5Q C09 C13 C 0 1 N N S -19.724 8.774 -1.747 1.878 -0.197 -0.431 C09 J5Q 13 J5Q C11 C14 C 0 1 N N R -19.658 6.563 -0.925 1.656 2.127 0.118 C11 J5Q 14 J5Q C12 C15 C 0 1 N N N -20.393 5.614 0.029 2.061 3.171 1.160 C12 J5Q 15 J5Q C14 C16 C 0 1 N N R -18.172 6.705 -0.591 0.128 2.048 0.041 C14 J5Q 16 J5Q C16 C17 C 0 1 N N S -17.572 7.727 -1.563 -0.269 0.959 -0.960 C16 J5Q 17 J5Q C18 C18 C 0 1 Y N N -15.444 8.255 -0.268 -2.467 0.079 -0.133 C18 J5Q 18 J5Q C19 C19 C 0 1 Y N N -14.111 8.193 -0.619 -3.767 0.249 -0.513 C19 J5Q 19 J5Q C25 C20 C 0 1 Y N N -10.538 8.902 0.299 -5.943 -1.782 1.785 C25 J5Q 20 J5Q C29 C21 C 0 1 N N R -18.259 9.090 -1.459 0.360 -0.369 -0.530 C29 J5Q 21 J5Q F23 F1 F 0 1 N N N -11.874 8.759 3.619 -8.579 -0.403 -0.298 F23 J5Q 22 J5Q N17 N1 N 0 1 Y N N -16.154 7.863 -1.391 -1.728 0.825 -0.984 N17 J5Q 23 J5Q N27 N2 N 0 1 Y N N -14.100 7.782 -1.952 -3.743 1.079 -1.570 N27 J5Q 24 J5Q N28 N3 N 0 1 Y N N -15.280 7.571 -2.390 -2.522 1.398 -1.819 N28 J5Q 25 J5Q O10 O1 O 0 1 N N N -20.282 7.868 -0.800 2.179 0.851 0.493 O10 J5Q 26 J5Q O13 O2 O 0 1 N N N -21.739 5.476 -0.340 3.482 3.327 1.150 O13 J5Q 27 J5Q O15 O3 O 0 1 N N N -18.002 7.096 0.712 -0.398 1.727 1.331 O15 J5Q 28 J5Q O30 O4 O 0 1 N N N -17.780 9.885 -2.516 0.055 -1.377 -1.496 O30 J5Q 29 J5Q S08 S1 S 0 1 N N N -20.738 10.254 -1.743 2.626 -1.746 0.146 S08 J5Q 30 J5Q H211 H1 H 0 0 N N N -13.887 8.338 2.098 -6.349 0.570 -1.240 H211 J5Q 31 J5Q H241 H2 H 0 0 N N N -9.700 9.137 2.277 -8.072 -1.959 1.734 H241 J5Q 32 J5Q H261 H3 H 0 0 N N N -11.619 8.639 -1.517 -3.844 -1.426 1.605 H261 J5Q 33 J5Q H011 H4 H 0 0 N N N -24.875 8.898 -6.659 8.883 -0.178 0.782 H011 J5Q 34 J5Q H013 H5 H 0 0 N N N -25.759 8.055 -5.342 9.083 -1.520 -0.371 H013 J5Q 35 J5Q H012 H6 H 0 0 N N N -26.027 9.809 -5.625 8.733 0.121 -0.966 H012 J5Q 36 J5Q H031 H7 H 0 0 N N N -23.722 7.295 -4.240 7.341 -2.873 0.641 H031 J5Q 37 J5Q H041 H8 H 0 0 N N N -21.925 7.795 -2.670 4.930 -3.348 0.771 H041 J5Q 38 J5Q H051 H9 H 0 0 N N N -24.318 11.445 -4.870 6.501 1.055 -0.794 H051 J5Q 39 J5Q H061 H10 H 0 0 N N N -22.512 11.951 -3.316 4.088 0.592 -0.669 H061 J5Q 40 J5Q H091 H11 H 0 0 N N N -19.803 8.358 -2.762 2.280 0.057 -1.412 H091 J5Q 41 J5Q H111 H12 H 0 0 N N N -19.762 6.190 -1.954 2.054 2.411 -0.856 H111 J5Q 42 J5Q H121 H13 H 0 0 N N N -19.908 4.627 -0.001 1.589 4.124 0.923 H121 J5Q 43 J5Q H122 H14 H 0 0 N N N -20.339 6.018 1.051 1.739 2.842 2.148 H122 J5Q 44 J5Q H141 H15 H 0 0 N N N -17.685 5.735 -0.768 -0.270 3.009 -0.286 H141 J5Q 45 J5Q H161 H16 H 0 0 N N N -17.759 7.350 -2.579 0.089 1.228 -1.954 H161 J5Q 46 J5Q H181 H17 H 0 0 N N N -15.851 8.549 0.688 -2.103 -0.525 0.685 H181 J5Q 47 J5Q H251 H18 H 0 0 N N N -9.597 9.044 -0.211 -5.834 -2.442 2.633 H251 J5Q 48 J5Q H291 H19 H 0 0 N N N -18.124 9.542 -0.465 -0.037 -0.663 0.442 H291 J5Q 49 J5Q H131 H20 H 0 0 N N N -22.174 4.885 0.263 3.810 3.975 1.788 H131 J5Q 50 J5Q H151 H21 H 0 0 N N N -18.382 6.446 1.290 -0.180 2.373 2.016 H151 J5Q 51 J5Q H301 H22 H 0 0 N N N -16.867 10.098 -2.364 0.428 -2.245 -1.289 H301 J5Q 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 J5Q C01 C02 SING N N 1 J5Q C02 C05 DOUB Y N 2 J5Q C02 C03 SING Y N 3 J5Q C05 C06 SING Y N 4 J5Q C03 C04 DOUB Y N 5 J5Q C06 C07 DOUB Y N 6 J5Q C04 C07 SING Y N 7 J5Q C07 S08 SING N N 8 J5Q O30 C29 SING N N 9 J5Q N28 N27 DOUB Y N 10 J5Q N28 N17 SING Y N 11 J5Q N27 C19 SING Y N 12 J5Q C09 S08 SING N N 13 J5Q C09 C29 SING N N 14 J5Q C09 O10 SING N N 15 J5Q C16 C29 SING N N 16 J5Q C16 N17 SING N N 17 J5Q C16 C14 SING N N 18 J5Q N17 C18 SING Y N 19 J5Q C11 O10 SING N N 20 J5Q C11 C14 SING N N 21 J5Q C11 C12 SING N N 22 J5Q C19 C18 DOUB Y N 23 J5Q C19 C20 SING N N 24 J5Q C14 O15 SING N N 25 J5Q C26 C20 DOUB Y N 26 J5Q C26 C25 SING Y N 27 J5Q O13 C12 SING N N 28 J5Q C20 C21 SING Y N 29 J5Q C25 C24 DOUB Y N 30 J5Q C21 C22 DOUB Y N 31 J5Q C24 C22 SING Y N 32 J5Q C22 F23 SING N N 33 J5Q C21 H211 SING N N 34 J5Q C24 H241 SING N N 35 J5Q C26 H261 SING N N 36 J5Q C01 H011 SING N N 37 J5Q C01 H013 SING N N 38 J5Q C01 H012 SING N N 39 J5Q C03 H031 SING N N 40 J5Q C04 H041 SING N N 41 J5Q C05 H051 SING N N 42 J5Q C06 H061 SING N N 43 J5Q C09 H091 SING N N 44 J5Q C11 H111 SING N N 45 J5Q C12 H121 SING N N 46 J5Q C12 H122 SING N N 47 J5Q C14 H141 SING N N 48 J5Q C16 H161 SING N N 49 J5Q C18 H181 SING N N 50 J5Q C25 H251 SING N N 51 J5Q C29 H291 SING N N 52 J5Q O13 H131 SING N N 53 J5Q O15 H151 SING N N 54 J5Q O30 H301 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 J5Q InChI InChI 1.03 "InChI=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" J5Q InChIKey InChI 1.03 LTAMTECRMDNLJJ-IFLJBQAJSA-N J5Q SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)cc1" J5Q SMILES CACTVS 3.385 "Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)cc1" J5Q 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)c4cccc(c4)F)O" J5Q SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cccc(c4)F)O" # _pdbx_chem_comp_identifier.comp_id J5Q _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-(3-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 J5Q "Create component" 2019-02-01 EBI J5Q "Initial release" 2019-07-10 RCSB ##