data_KPB # _chem_comp.id KPB _chem_comp.name "(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 F4 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 2019-06-13 _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 471.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPB _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 6RZJ _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 KPB N1 N1 N 0 1 Y N N -16.432 8.193 -1.368 0.275 2.436 0.425 N1 KPB 1 KPB N3 N2 N 0 1 Y N N -15.641 7.917 -2.416 0.795 2.858 -0.674 N3 KPB 2 KPB C4 C1 C 0 1 Y N N -24.197 6.989 -2.150 -3.989 -3.911 -0.435 C4 KPB 3 KPB C5 C2 C 0 1 Y N N -22.893 7.257 -2.489 -3.873 -2.952 0.555 C5 KPB 4 KPB C6 C3 C 0 1 Y N N -22.453 8.605 -2.540 -3.200 -1.765 0.293 C6 KPB 5 KPB C7 C4 C 0 1 N N R -20.004 8.910 -1.321 -2.113 0.777 0.727 C7 KPB 6 KPB C8 C5 C 0 1 N N R -19.758 6.667 -0.709 -2.284 2.442 -0.990 C8 KPB 7 KPB C10 C6 C 0 1 N N R -18.330 6.860 -0.598 -1.857 3.551 -0.024 C10 KPB 8 KPB C13 C7 C 0 1 Y N N -14.352 8.465 -0.729 2.059 1.271 0.008 C13 KPB 9 KPB C15 C8 C 0 1 Y N N -11.890 8.830 -0.617 4.139 0.252 -0.915 C15 KPB 10 KPB C17 C9 C 0 1 Y N N -10.782 8.963 1.514 5.239 -1.550 0.224 C17 KPB 11 KPB C20 C10 C 0 1 N N R -18.649 9.260 -1.213 -1.680 1.819 1.762 C20 KPB 12 KPB C1 C11 C 0 1 Y N N -25.083 7.992 -1.823 -3.431 -3.691 -1.683 C1 KPB 13 KPB C11 C12 C 0 1 N N S -17.920 8.047 -1.466 -0.942 2.957 1.051 C11 KPB 14 KPB C12 C13 C 0 1 Y N N -15.686 8.535 -0.280 1.039 1.427 0.901 C12 KPB 15 KPB C14 C14 C 0 1 Y N N -13.122 8.672 0.024 3.168 0.287 0.083 C14 KPB 16 KPB C16 C15 C 0 1 Y N N -10.736 8.972 0.126 5.171 -0.665 -0.841 C16 KPB 17 KPB C18 C16 C 0 1 Y N N -11.996 8.804 2.126 4.273 -1.519 1.219 C18 KPB 18 KPB C19 C17 C 0 1 Y N N -13.173 8.645 1.423 3.239 -0.604 1.151 C19 KPB 19 KPB C2 C18 C 0 1 Y N N -24.640 9.313 -1.880 -2.761 -2.510 -1.945 C2 KPB 20 KPB C3 C19 C 0 1 Y N N -23.304 9.624 -2.257 -2.646 -1.546 -0.962 C3 KPB 21 KPB C9 C20 C 0 1 N N N -20.338 5.596 0.063 -1.048 1.875 -1.693 C9 KPB 22 KPB F1 F1 F 0 1 N N N -9.546 9.140 -0.481 6.113 -0.700 -1.809 F1 KPB 23 KPB F2 F2 F 0 1 N N N -11.980 8.771 3.481 4.343 -2.383 2.254 F2 KPB 24 KPB F3 F3 F 0 1 N N N -9.633 9.156 2.207 6.248 -2.446 0.292 F3 KPB 25 KPB F4 F4 F 0 1 N N N -24.588 5.686 -2.090 -4.643 -5.067 -0.183 F4 KPB 26 KPB N2 N3 N 0 1 Y N N -14.381 8.096 -2.053 1.857 2.189 -0.955 N2 KPB 27 KPB O1 O1 O 0 1 N N N -20.476 7.880 -0.420 -2.936 1.401 -0.260 O1 KPB 28 KPB O2 O2 O 0 1 N N N -21.735 5.377 -0.128 -1.458 0.957 -2.708 O2 KPB 29 KPB O3 O3 O 0 1 N N N -18.008 7.160 0.761 -1.154 4.566 -0.743 O3 KPB 30 KPB O4 O4 O 0 1 N N N -18.234 10.342 -2.014 -2.833 2.338 2.428 O4 KPB 31 KPB S1 S1 S 0 1 N N N -20.720 8.919 -2.927 -3.050 -0.540 1.551 S1 KPB 32 KPB H51 H1 H 0 1 N N N -22.210 6.451 -2.714 -4.306 -3.126 1.529 H51 KPB 33 KPB H71 H2 H 0 1 N N N -20.496 9.801 -0.904 -1.231 0.351 0.249 H71 KPB 34 KPB H81 H3 H 0 1 N N N -19.957 6.432 -1.765 -2.969 2.850 -1.732 H81 KPB 35 KPB H101 H4 H 0 0 N N N -17.794 5.961 -0.935 -2.740 3.984 0.446 H101 KPB 36 KPB H151 H5 H 0 0 N N N -11.841 8.841 -1.696 4.084 0.939 -1.747 H151 KPB 37 KPB H201 H6 H 0 0 N N N -18.462 9.536 -0.165 -1.017 1.354 2.491 H201 KPB 38 KPB H11 H7 H 0 1 N N N -26.096 7.761 -1.530 -3.519 -4.442 -2.454 H11 KPB 39 KPB H111 H8 H 0 0 N N N -18.134 7.753 -2.504 -0.679 3.729 1.774 H111 KPB 40 KPB H121 H9 H 0 0 N N N -16.038 8.800 0.706 0.876 0.859 1.806 H121 KPB 41 KPB H191 H10 H 0 0 N N N -14.111 8.503 1.940 2.488 -0.580 1.927 H191 KPB 42 KPB H21 H11 H 0 1 N N N -25.322 10.113 -1.634 -2.326 -2.341 -2.919 H21 KPB 43 KPB H31 H12 H 0 1 N N N -22.973 10.650 -2.317 -2.122 -0.624 -1.168 H31 KPB 44 KPB H91 H13 H 0 1 N N N -19.812 4.667 -0.201 -0.483 2.689 -2.146 H91 KPB 45 KPB H92 H14 H 0 1 N N N -20.174 5.820 1.127 -0.422 1.358 -0.966 H92 KPB 46 KPB H22 H15 H 0 1 N N N -22.021 4.656 0.420 -0.725 0.557 -3.196 H22 KPB 47 KPB H32 H16 H 0 1 N N N -18.258 6.430 1.315 -1.673 4.983 -1.444 H32 KPB 48 KPB H41 H17 H 0 1 N N N -18.750 11.110 -1.801 -3.351 1.669 2.897 H41 KPB 49 # # 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 KPB S1 C6 SING N N 1 KPB S1 C7 SING N N 2 KPB C6 C5 DOUB Y N 3 KPB C6 C3 SING Y N 4 KPB C5 C4 SING Y N 5 KPB N3 N2 DOUB Y N 6 KPB N3 N1 SING Y N 7 KPB C3 C2 DOUB Y N 8 KPB C4 F4 SING N N 9 KPB C4 C1 DOUB Y N 10 KPB N2 C13 SING Y N 11 KPB O4 C20 SING N N 12 KPB C2 C1 SING Y N 13 KPB C11 N1 SING N N 14 KPB C11 C20 SING N N 15 KPB C11 C10 SING N N 16 KPB N1 C12 SING Y N 17 KPB C7 C20 SING N N 18 KPB C7 O1 SING N N 19 KPB C13 C12 DOUB Y N 20 KPB C13 C14 SING N N 21 KPB C8 C10 SING N N 22 KPB C8 O1 SING N N 23 KPB C8 C9 SING N N 24 KPB C15 C14 DOUB Y N 25 KPB C15 C16 SING Y N 26 KPB C10 O3 SING N N 27 KPB F1 C16 SING N N 28 KPB O2 C9 SING N N 29 KPB C14 C19 SING Y N 30 KPB C16 C17 DOUB Y N 31 KPB C19 C18 DOUB Y N 32 KPB C17 C18 SING Y N 33 KPB C17 F3 SING N N 34 KPB C18 F2 SING N N 35 KPB C5 H51 SING N N 36 KPB C7 H71 SING N N 37 KPB C8 H81 SING N N 38 KPB C10 H101 SING N N 39 KPB C15 H151 SING N N 40 KPB C20 H201 SING N N 41 KPB C1 H11 SING N N 42 KPB C11 H111 SING N N 43 KPB C12 H121 SING N N 44 KPB C19 H191 SING N N 45 KPB C2 H21 SING N N 46 KPB C3 H31 SING N N 47 KPB C9 H91 SING N N 48 KPB C9 H92 SING N N 49 KPB O2 H22 SING N N 50 KPB O3 H32 SING N N 51 KPB O4 H41 SING N N 52 # # 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 KPB InChI InChI 1.03 "InChI=1S/C20H17F4N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20-/m1/s1" KPB InChIKey InChI 1.03 KBRYUNRFSOLXEK-DABHTEOTSA-N KPB SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](Sc2cccc(F)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4" KPB SMILES CACTVS 3.385 "OC[CH]1O[CH](Sc2cccc(F)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4" KPB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O)F" KPB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O)F" # _pdbx_chem_comp_identifier.comp_id KPB _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~{R})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]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 KPB "Create component" 2019-06-13 EBI KPB "Initial release" 2020-07-08 RCSB ##