data_KP5 # _chem_comp.id KP5 _chem_comp.name "(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 F N3 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-13 _chem_comp.pdbx_modified_date 2020-07-03 _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 503.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KP5 _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 6RZF _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 KP5 C10 C1 C 0 1 N N N -20.551 5.515 -0.286 0.633 -2.971 -2.485 C10 KP5 1 KP5 C17 C2 C 0 1 Y N N -14.409 8.521 -0.962 -4.730 -0.141 0.442 C17 KP5 2 KP5 C20 C3 C 0 1 Y N N -10.856 9.601 -0.247 -6.744 2.707 -0.961 C20 KP5 3 KP5 C21 C4 C 0 1 Y N N -10.774 9.468 1.134 -8.005 2.415 -0.473 C21 KP5 4 KP5 C22 C5 C 0 1 Y N N -11.864 9.044 1.825 -8.204 1.300 0.319 C22 KP5 5 KP5 C02 C6 C 0 1 N N N -24.984 10.397 -4.186 5.610 -1.064 2.296 C02 KP5 6 KP5 C03 C7 C 0 1 N N R -24.698 9.903 -2.762 5.298 -0.369 0.969 C03 KP5 7 KP5 C05 C8 C 0 1 N N S -22.953 9.784 -1.124 3.549 0.766 -0.216 C05 KP5 8 KP5 C07 C9 C 0 1 N N S -20.208 8.999 -1.520 0.919 -0.267 0.067 C07 KP5 9 KP5 C09 C10 C 0 1 N N R -19.895 6.755 -1.108 0.398 -2.269 -1.146 C09 KP5 10 KP5 C12 C11 C 0 1 N N R -18.438 6.864 -0.934 -1.104 -2.065 -0.934 C12 KP5 11 KP5 C14 C12 C 0 1 N N S -17.948 8.061 -1.798 -1.328 -1.308 0.379 C14 KP5 12 KP5 C16 C13 C 0 1 Y N N -15.742 8.560 -0.507 -3.437 0.004 0.029 C16 KP5 13 KP5 C18 C14 C 0 1 Y N N -13.158 8.835 -0.273 -5.871 0.755 0.129 C18 KP5 14 KP5 C19 C15 C 0 1 Y N N -12.030 9.291 -0.944 -5.677 1.883 -0.664 C19 KP5 15 KP5 C23 C16 C 0 1 Y N N -13.035 8.712 1.116 -7.143 0.470 0.628 C23 KP5 16 KP5 C27 C17 C 0 1 N N R -18.722 9.315 -1.431 -0.563 0.018 0.328 C27 KP5 17 KP5 C29 C18 C 0 1 N N R -23.803 10.195 0.021 4.441 1.985 -0.464 C29 KP5 18 KP5 C31 C19 C 0 1 N N S -25.270 9.809 -0.289 5.903 1.532 -0.531 C31 KP5 19 KP5 C33 C20 C 0 1 N N S -25.737 10.324 -1.678 6.260 0.804 0.769 C33 KP5 20 KP5 F24 F1 F 0 1 N N N -14.063 8.311 1.769 -7.339 -0.622 1.398 F24 KP5 21 KP5 N15 N1 N 0 1 Y N N -16.521 8.227 -1.632 -2.758 -1.042 0.553 N15 KP5 22 KP5 N25 N2 N 0 1 Y N N -14.485 8.144 -2.319 -4.764 -1.263 1.184 N25 KP5 23 KP5 N26 N3 N 0 1 Y N N -15.686 7.954 -2.682 -3.580 -1.763 1.231 N26 KP5 24 KP5 O01 O1 O 0 1 N N N -24.915 11.789 -4.173 4.789 -2.227 2.429 O01 KP5 25 KP5 O04 O2 O 0 1 N N N -23.404 10.343 -2.351 3.954 0.118 0.991 O04 KP5 26 KP5 O08 O3 O 0 1 N N N -20.580 7.859 -0.780 1.054 -0.999 -1.152 O08 KP5 27 KP5 O11 O4 O 0 1 N N N -21.887 5.410 -0.483 2.024 -3.266 -2.630 O11 KP5 28 KP5 O13 O5 O 0 1 N N N -18.140 7.165 0.410 -1.641 -1.306 -2.020 O13 KP5 29 KP5 O28 O6 O 0 1 N N N -18.436 10.280 -2.418 -0.705 0.700 1.576 O28 KP5 30 KP5 O30 O7 O 0 1 N N N -23.390 9.555 1.186 4.075 2.601 -1.701 O30 KP5 31 KP5 O32 O8 O 0 1 N N N -26.109 10.427 0.663 6.750 2.672 -0.688 O32 KP5 32 KP5 O34 O9 O 0 1 N N N -26.985 9.740 -1.989 7.600 0.315 0.689 O34 KP5 33 KP5 S06 S1 S 0 1 N N N -21.216 10.372 -0.883 1.822 1.301 -0.065 S06 KP5 34 KP5 H101 H1 H 0 0 N N N -20.072 4.581 -0.615 0.060 -3.898 -2.515 H101 KP5 35 KP5 H102 H2 H 0 0 N N N -20.364 5.665 0.787 0.313 -2.320 -3.298 H102 KP5 36 KP5 H201 H3 H 0 0 N N N -9.994 9.952 -0.795 -6.595 3.580 -1.580 H201 KP5 37 KP5 H211 H4 H 0 0 N N N -9.855 9.699 1.652 -8.837 3.061 -0.712 H211 KP5 38 KP5 H221 H5 H 0 0 N N N -11.833 8.963 2.901 -9.191 1.077 0.698 H221 KP5 39 KP5 H022 H6 H 0 0 N N N -25.988 10.074 -4.500 6.660 -1.357 2.314 H022 KP5 40 KP5 H021 H7 H 0 0 N N N -24.234 9.991 -4.881 5.408 -0.381 3.121 H021 KP5 41 KP5 H031 H8 H 0 0 N N N -24.698 8.803 -2.794 5.414 -1.079 0.150 H031 KP5 42 KP5 H051 H9 H 0 0 N N N -22.899 8.687 -1.183 3.642 0.071 -1.051 H051 KP5 43 KP5 H071 H10 H 0 0 N N N -20.489 8.885 -2.577 1.327 -0.853 0.891 H071 KP5 44 KP5 H091 H11 H 0 0 N N N -20.076 6.529 -2.169 0.799 -2.881 -0.339 H091 KP5 45 KP5 H121 H12 H 0 0 N N N -17.937 5.942 -1.264 -1.600 -3.034 -0.886 H121 KP5 46 KP5 H141 H13 H 0 0 N N N -18.162 7.823 -2.850 -0.964 -1.907 1.214 H141 KP5 47 KP5 H161 H14 H 0 0 N N N -16.090 8.794 0.488 -3.037 0.793 -0.591 H161 KP5 48 KP5 H191 H15 H 0 0 N N N -12.059 9.408 -2.017 -4.695 2.108 -1.054 H191 KP5 49 KP5 H271 H16 H 0 0 N N N -18.456 9.656 -0.420 -0.961 0.638 -0.474 H271 KP5 50 KP5 H291 H17 H 0 0 N N N -23.748 11.287 0.140 4.316 2.699 0.350 H291 KP5 51 KP5 H311 H18 H 0 0 N N N -25.371 8.714 -0.257 6.038 0.858 -1.376 H311 KP5 52 KP5 H331 H19 H 0 0 N N N -25.807 11.421 -1.652 6.173 1.494 1.609 H331 KP5 53 KP5 H011 H20 H 0 0 N N N -25.089 12.123 -5.045 4.934 -2.719 3.249 H011 KP5 54 KP5 H111 H21 H 0 0 N N N -22.224 4.675 0.015 2.247 -3.713 -3.458 H111 KP5 55 KP5 H131 H22 H 0 0 N N N -18.428 6.451 0.966 -1.530 -1.725 -2.884 H131 KP5 56 KP5 H281 H23 H 0 0 N N N -18.905 11.083 -2.222 -0.241 1.547 1.617 H281 KP5 57 KP5 H301 H24 H 0 0 N N N -23.942 9.827 1.910 3.159 2.908 -1.731 H301 KP5 58 KP5 H321 H25 H 0 0 N N N -25.862 10.143 1.535 6.574 3.185 -1.489 H321 KP5 59 KP5 H341 H26 H 0 0 N N N -27.625 9.991 -1.333 8.265 1.005 0.562 H341 KP5 60 # # 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 KP5 C02 O01 SING N N 1 KP5 C02 C03 SING N N 2 KP5 C03 O04 SING N N 3 KP5 C03 C33 SING N N 4 KP5 N26 N25 DOUB Y N 5 KP5 N26 N15 SING Y N 6 KP5 O28 C27 SING N N 7 KP5 O04 C05 SING N N 8 KP5 N25 C17 SING Y N 9 KP5 O34 C33 SING N N 10 KP5 C14 N15 SING N N 11 KP5 C14 C27 SING N N 12 KP5 C14 C12 SING N N 13 KP5 C33 C31 SING N N 14 KP5 N15 C16 SING Y N 15 KP5 C07 C27 SING N N 16 KP5 C07 S06 SING N N 17 KP5 C07 O08 SING N N 18 KP5 C05 S06 SING N N 19 KP5 C05 C29 SING N N 20 KP5 C09 C12 SING N N 21 KP5 C09 O08 SING N N 22 KP5 C09 C10 SING N N 23 KP5 C17 C16 DOUB Y N 24 KP5 C17 C18 SING N N 25 KP5 C19 C18 DOUB Y N 26 KP5 C19 C20 SING Y N 27 KP5 C12 O13 SING N N 28 KP5 O11 C10 SING N N 29 KP5 C31 C29 SING N N 30 KP5 C31 O32 SING N N 31 KP5 C18 C23 SING Y N 32 KP5 C20 C21 DOUB Y N 33 KP5 C29 O30 SING N N 34 KP5 C23 F24 SING N N 35 KP5 C23 C22 DOUB Y N 36 KP5 C21 C22 SING Y N 37 KP5 C10 H101 SING N N 38 KP5 C10 H102 SING N N 39 KP5 C20 H201 SING N N 40 KP5 C21 H211 SING N N 41 KP5 C22 H221 SING N N 42 KP5 C02 H022 SING N N 43 KP5 C02 H021 SING N N 44 KP5 C03 H031 SING N N 45 KP5 C05 H051 SING N N 46 KP5 C07 H071 SING N N 47 KP5 C09 H091 SING N N 48 KP5 C12 H121 SING N N 49 KP5 C14 H141 SING N N 50 KP5 C16 H161 SING N N 51 KP5 C19 H191 SING N N 52 KP5 C27 H271 SING N N 53 KP5 C29 H291 SING N N 54 KP5 C31 H311 SING N N 55 KP5 C33 H331 SING N N 56 KP5 O01 H011 SING N N 57 KP5 O11 H111 SING N N 58 KP5 O13 H131 SING N N 59 KP5 O28 H281 SING N N 60 KP5 O30 H301 SING N N 61 KP5 O32 H321 SING N N 62 KP5 O34 H341 SING N N 63 # # 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 KP5 InChI InChI 1.03 "InChI=1S/C20H26FN3O9S/c21-9-4-2-1-3-8(9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1" KP5 InChIKey InChI 1.03 YTGURWPREJHRAC-CPMKIQJPSA-N KP5 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4F)[C@H](O)[C@@H](O)[C@@H]1O" KP5 SMILES CACTVS 3.385 "OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccccc4F)[CH](O)[CH](O)[CH]1O" KP5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)F" KP5 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O)F" # _pdbx_chem_comp_identifier.comp_id KP5 _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~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KP5 "Create component" 2019-06-13 EBI KP5 "Initial release" 2020-07-08 RCSB ##