data_KOZ # _chem_comp.id KOZ _chem_comp.name "(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)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 Cl F3 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 487.880 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KOZ _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 6RZK _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 KOZ N1 N1 N 0 1 Y N N -16.327 8.139 -1.343 0.886 2.518 0.422 N1 KOZ 1 KOZ N3 N2 N 0 1 Y N N -15.526 7.901 -2.384 1.469 2.844 -0.677 N3 KOZ 2 KOZ C4 C1 C 0 1 Y N N -22.300 8.807 -2.583 -3.254 -1.032 0.296 C4 KOZ 3 KOZ C5 C2 C 0 1 Y N N -23.083 9.917 -2.303 -2.666 -0.915 -0.958 C5 KOZ 4 KOZ C6 C3 C 0 1 Y N N -24.414 9.750 -1.980 -2.943 -1.847 -1.939 C6 KOZ 5 KOZ C7 C4 C 0 1 Y N N -24.968 8.491 -1.957 -3.804 -2.896 -1.674 C7 KOZ 6 KOZ C8 C5 C 0 1 Y N N -24.178 7.409 -2.253 -4.392 -3.016 -0.427 C8 KOZ 7 KOZ C10 C6 C 0 1 N N R -18.496 9.251 -1.142 -1.146 2.244 1.761 C10 KOZ 8 KOZ C13 C7 C 0 1 Y N N -14.286 8.395 -0.676 2.445 1.066 0.006 C13 KOZ 9 KOZ C15 C8 C 0 1 Y N N -11.853 8.776 -0.530 4.321 -0.293 -0.915 C15 KOZ 10 KOZ C17 C9 C 0 1 Y N N -10.745 8.929 1.570 5.098 -2.255 0.225 C17 KOZ 11 KOZ C20 C10 C 0 1 N N R -18.348 6.942 -0.584 -1.026 3.979 -0.028 C20 KOZ 12 KOZ C1 C11 C 0 1 N N N -20.353 5.609 -0.001 -0.515 2.188 -1.695 C1 KOZ 13 KOZ C11 C12 C 0 1 N N S -17.798 7.984 -1.485 -0.225 3.239 1.048 C11 KOZ 14 KOZ C12 C13 C 0 1 Y N N -15.626 8.446 -0.257 1.467 1.394 0.900 C12 KOZ 15 KOZ C14 C14 C 0 1 Y N N -13.052 8.624 0.129 3.370 -0.092 0.082 C14 KOZ 16 KOZ C16 C15 C 0 1 Y N N -10.699 8.942 0.207 5.182 -1.372 -0.841 C16 KOZ 17 KOZ C18 C16 C 0 1 Y N N -11.932 8.731 2.202 4.152 -2.059 1.219 C18 KOZ 18 KOZ C19 C17 C 0 1 Y N N -13.099 8.569 1.508 3.289 -0.981 1.152 C19 KOZ 19 KOZ C2 C18 C 0 1 N N R -19.755 6.664 -0.845 -1.635 2.957 -0.992 C2 KOZ 20 KOZ C3 C19 C 0 1 N N R -19.997 9.093 -1.258 -1.750 1.289 0.727 C3 KOZ 21 KOZ C9 C20 C 0 1 Y N N -22.854 7.548 -2.561 -4.119 -2.087 0.559 C9 KOZ 22 KOZ F1 F1 F 0 1 N N N -9.504 9.124 -0.402 6.104 -1.567 -1.809 F1 KOZ 23 KOZ F2 F2 F 0 1 N N N -9.605 9.098 2.289 5.940 -3.310 0.294 F2 KOZ 24 KOZ F3 F3 F 0 1 N N N -11.953 8.688 3.550 4.074 -2.921 2.256 F3 KOZ 25 KOZ N2 N3 N 0 1 Y N N -14.283 8.054 -1.971 2.402 2.004 -0.957 N2 KOZ 26 KOZ O1 O1 O 0 1 N N N -21.716 5.412 -0.263 -1.075 1.351 -2.709 O1 KOZ 27 KOZ O2 O2 O 0 1 N N N -20.429 7.926 -0.459 -2.455 2.043 -0.261 O2 KOZ 28 KOZ O3 O3 O 0 1 N N N -18.096 10.334 -1.985 -2.193 2.953 2.426 O3 KOZ 29 KOZ O4 O4 O 0 1 N N N -17.998 7.119 0.737 -0.161 4.858 -0.748 O4 KOZ 30 KOZ S1 S1 S 0 1 N N N -20.565 8.999 -2.956 -2.897 0.152 1.552 S1 KOZ 31 KOZ CL1 CL1 CL 0 0 N N N -24.869 5.803 -2.221 -5.473 -4.334 -0.101 CL1 KOZ 32 KOZ H51 H1 H 0 1 N N N -22.653 10.907 -2.338 -1.993 -0.096 -1.166 H51 KOZ 33 KOZ H61 H2 H 0 1 N N N -25.023 10.610 -1.744 -2.486 -1.756 -2.913 H61 KOZ 34 KOZ H71 H3 H 0 1 N N N -26.011 8.356 -1.709 -4.019 -3.623 -2.443 H71 KOZ 35 KOZ H101 H4 H 0 0 N N N -18.261 9.503 -0.097 -0.571 1.674 2.490 H101 KOZ 36 KOZ H151 H5 H 0 0 N N N -11.816 8.765 -1.609 4.384 0.392 -1.748 H151 KOZ 37 KOZ H201 H6 H 0 0 N N N -17.830 6.023 -0.895 -1.822 4.556 0.443 H201 KOZ 38 KOZ H11 H7 H 0 1 N N N -19.819 4.665 -0.187 0.181 2.893 -2.149 H11 KOZ 39 KOZ H12 H8 H 0 1 N N N -20.236 5.895 1.055 0.015 1.573 -0.967 H12 KOZ 40 KOZ H111 H9 H 0 0 N N N -18.031 7.717 -2.526 0.166 3.955 1.770 H111 KOZ 41 KOZ H121 H10 H 0 0 N N N -16.002 8.682 0.728 1.210 0.864 1.805 H121 KOZ 42 KOZ H191 H11 H 0 0 N N N -14.033 8.402 2.025 2.553 -0.829 1.927 H191 KOZ 43 KOZ H21 H12 H 0 1 N N N -19.921 6.448 -1.911 -2.242 3.475 -1.735 H21 KOZ 44 KOZ H31 H13 H 0 1 N N N -20.470 9.996 -0.844 -0.953 0.719 0.249 H31 KOZ 45 KOZ H91 H14 H 0 1 N N N -22.250 6.681 -2.784 -4.577 -2.181 1.532 H91 KOZ 46 KOZ H13 H15 H 0 1 N N N -22.052 4.727 0.303 -0.420 0.832 -3.196 H13 KOZ 47 KOZ H32 H16 H 0 1 N N N -18.564 11.121 -1.733 -2.816 2.384 2.898 H32 KOZ 48 KOZ H41 H17 H 0 1 N N N -18.378 6.424 1.262 -0.602 5.359 -1.448 H41 KOZ 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 KOZ S1 C4 SING N N 1 KOZ S1 C3 SING N N 2 KOZ C4 C9 DOUB Y N 3 KOZ C4 C5 SING Y N 4 KOZ C9 C8 SING Y N 5 KOZ N3 N2 DOUB Y N 6 KOZ N3 N1 SING Y N 7 KOZ C5 C6 DOUB Y N 8 KOZ C8 CL1 SING N N 9 KOZ C8 C7 DOUB Y N 10 KOZ O3 C10 SING N N 11 KOZ C6 C7 SING Y N 12 KOZ N2 C13 SING Y N 13 KOZ C11 N1 SING N N 14 KOZ C11 C10 SING N N 15 KOZ C11 C20 SING N N 16 KOZ N1 C12 SING Y N 17 KOZ C3 C10 SING N N 18 KOZ C3 O2 SING N N 19 KOZ C2 C20 SING N N 20 KOZ C2 O2 SING N N 21 KOZ C2 C1 SING N N 22 KOZ C13 C12 DOUB Y N 23 KOZ C13 C14 SING N N 24 KOZ C20 O4 SING N N 25 KOZ C15 C14 DOUB Y N 26 KOZ C15 C16 SING Y N 27 KOZ F1 C16 SING N N 28 KOZ O1 C1 SING N N 29 KOZ C14 C19 SING Y N 30 KOZ C16 C17 DOUB Y N 31 KOZ C19 C18 DOUB Y N 32 KOZ C17 C18 SING Y N 33 KOZ C17 F2 SING N N 34 KOZ C18 F3 SING N N 35 KOZ C5 H51 SING N N 36 KOZ C6 H61 SING N N 37 KOZ C7 H71 SING N N 38 KOZ C10 H101 SING N N 39 KOZ C15 H151 SING N N 40 KOZ C20 H201 SING N N 41 KOZ C1 H11 SING N N 42 KOZ C1 H12 SING N N 43 KOZ C11 H111 SING N N 44 KOZ C12 H121 SING N N 45 KOZ C19 H191 SING N N 46 KOZ C2 H21 SING N N 47 KOZ C3 H31 SING N N 48 KOZ C9 H91 SING N N 49 KOZ O1 H13 SING N N 50 KOZ O3 H32 SING N N 51 KOZ 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 KOZ InChI InChI 1.03 "InChI=1S/C20H17ClF3N3O4S/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" KOZ InChIKey InChI 1.03 MJHCQQXAUYYTBY-DABHTEOTSA-N KOZ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](Sc2cccc(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4" KOZ SMILES CACTVS 3.385 "OC[CH]1O[CH](Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4" KOZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)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" KOZ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O" # _pdbx_chem_comp_identifier.comp_id KOZ _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-chlorophenyl)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 KOZ "Create component" 2019-06-13 EBI KOZ "Initial release" 2020-07-08 RCSB ##