data_M98 # _chem_comp.id M98 _chem_comp.name ;(S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY L)PYRIDINE 1-OXIDE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 F8 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3 -HEXAFLUOROPROPAN-2-OL ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 570.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M98 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FM0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 M98 F1 F1 F 0 1 N N N 21.596 -1.316 35.550 4.231 -1.825 3.015 F1 M98 1 M98 F2 F2 F 0 1 N N N 23.690 -1.391 34.767 2.573 -3.316 2.519 F2 M98 2 M98 C1 C1 C 0 1 N N N 22.718 -2.047 35.436 3.911 -2.977 2.288 C1 M98 3 M98 O1 O1 O 0 1 N N N 22.407 -3.275 34.812 4.106 -2.730 0.894 O1 M98 4 M98 C12 C12 C 0 1 N N N 23.219 -8.230 33.170 3.682 -3.405 -3.621 C12 M98 5 M98 C13 C13 C 0 1 N N N 23.502 -7.505 31.841 4.123 -4.228 -2.409 C13 M98 6 M98 C8 C8 C 0 1 N N N 22.708 -6.801 32.955 3.335 -2.932 -2.208 C8 M98 7 M98 O2 O2 O 0 1 N N N 22.465 -5.573 33.607 4.045 -1.801 -1.698 O2 M98 8 M98 C2 C2 C 0 1 Y N N 22.143 -3.278 33.474 3.281 -1.702 0.558 C2 M98 9 M98 C3 C3 C 0 1 Y N N 22.191 -4.492 32.830 3.251 -1.233 -0.752 C3 M98 10 M98 C4 C4 C 0 1 Y N N 21.927 -4.587 31.447 2.405 -0.189 -1.091 C4 M98 11 M98 C5 C5 C 0 1 Y N N 21.610 -3.434 30.718 1.602 0.391 -0.126 C5 M98 12 M98 C6 C6 C 0 1 Y N N 21.560 -2.212 31.388 1.633 -0.075 1.175 C6 M98 13 M98 C7 C7 C 0 1 Y N N 21.826 -2.125 32.768 2.470 -1.119 1.519 C7 M98 14 M98 C9 C9 C 0 1 N N S 21.364 -3.467 29.216 0.687 1.531 -0.496 C9 M98 15 M98 C10 C10 C 0 1 Y N N 21.826 -4.730 28.537 -0.741 1.139 -0.215 C10 M98 16 M98 C11 C11 C 0 1 Y N N 23.158 -6.090 27.143 -2.568 0.480 1.005 C11 M98 17 M98 N1 N1 N 0 1 Y N N 22.894 -4.784 27.692 -1.292 0.792 0.926 N1 M98 18 M98 S1 S1 S 0 1 Y N N 21.033 -6.194 28.599 -2.079 1.031 -1.316 S1 M98 19 M98 C14 C14 C 0 1 Y N N 22.154 -6.948 27.615 -3.312 0.513 -0.130 C14 M98 20 M98 C15 C15 C 0 1 N N N 22.083 -8.415 27.242 -4.773 0.206 -0.333 C15 M98 21 M98 O3 O3 O 0 1 N N N 20.940 -9.023 27.852 -5.281 0.995 -1.411 O3 M98 22 M98 C16 C16 C 0 1 N N N 23.355 -9.132 27.780 -5.546 0.533 0.946 C16 M98 23 M98 F5 F5 F 0 1 N N N 23.282 -10.449 27.506 -6.902 0.248 0.758 F5 M98 24 M98 F6 F6 F 0 1 N N N 23.425 -8.954 29.116 -5.049 -0.239 2.002 F6 M98 25 M98 F7 F7 F 0 1 N N N 24.463 -8.618 27.202 -5.393 1.890 1.249 F7 M98 26 M98 C17 C17 C 0 1 N N N 21.995 -8.552 25.683 -4.941 -1.279 -0.664 C17 M98 27 M98 F8 F8 F 0 1 N N N 20.945 -7.843 25.221 -4.234 -1.578 -1.834 F8 M98 28 M98 F9 F9 F 0 1 N N N 21.837 -9.849 25.346 -4.444 -2.051 0.391 F9 M98 29 M98 F10 F10 F 0 1 N N N 23.125 -8.082 25.114 -6.297 -1.564 -0.853 F10 M98 30 M98 C18 C18 C 0 1 N N N 19.913 -3.160 28.836 1.050 2.765 0.332 C18 M98 31 M98 C19 C19 C 0 1 Y N N 19.699 -3.056 27.348 2.435 3.230 -0.039 C19 M98 32 M98 C20 C20 C 0 1 Y N N 20.338 -2.055 26.634 2.616 4.151 -1.060 C20 M98 33 M98 C21 C21 C 0 1 Y N N 20.209 -1.998 25.250 3.908 4.550 -1.367 C21 M98 34 M98 C22 C22 C 0 1 Y N N 18.928 -3.991 26.675 3.539 2.747 0.637 C22 M98 35 M98 C23 C23 C 0 1 Y N N 19.446 -2.930 24.573 4.965 4.020 -0.652 C23 M98 36 M98 O4 O4 O -1 1 N N N 18.066 -4.834 24.639 5.863 2.624 1.024 O4 M98 37 M98 N2 N2 N 1 1 Y N N 18.806 -3.922 25.285 4.755 3.145 0.313 N2 M98 38 M98 H1 H1 H 0 1 N N N 23.114 -2.236 36.444 4.554 -3.797 2.606 H1 M98 39 M98 H121 1H12 H 0 0 N N N 22.677 -9.164 33.379 2.872 -3.803 -4.232 H121 M98 40 M98 H122 2H12 H 0 0 N N N 23.820 -8.748 33.931 4.452 -2.854 -4.161 H122 M98 41 M98 H131 1H13 H 0 0 N N N 24.450 -7.239 31.351 5.182 -4.219 -2.152 H131 M98 42 M98 H132 2H13 H 0 0 N N N 23.350 -7.719 30.773 3.602 -5.168 -2.222 H132 M98 43 M98 H8 H8 H 0 1 N N N 21.844 -6.138 33.110 2.296 -3.018 -1.890 H8 M98 44 M98 H4 H4 H 0 1 N N N 21.969 -5.546 30.952 2.379 0.177 -2.106 H4 M98 45 M98 H6 H6 H 0 1 N N N 21.313 -1.316 30.838 1.001 0.378 1.924 H6 M98 46 M98 H7 H7 H 0 1 N N N 21.784 -1.171 33.272 2.493 -1.481 2.536 H7 M98 47 M98 H9 H9 H 0 1 N N N 21.998 -2.652 28.836 0.800 1.758 -1.556 H9 M98 48 M98 H11 H11 H 0 1 N N N 23.976 -6.358 26.490 -3.011 0.196 1.948 H11 M98 49 M98 HO3 HO3 H 0 1 N N N 21.108 -9.158 28.777 -4.768 0.758 -2.196 HO3 M98 50 M98 H181 1H18 H 0 0 N N N 19.277 -3.972 29.220 0.334 3.561 0.130 H181 M98 51 M98 H182 2H18 H 0 0 N N N 19.657 -2.184 29.274 1.024 2.512 1.392 H182 M98 52 M98 H20 H20 H 0 1 N N N 20.936 -1.319 27.152 1.771 4.548 -1.603 H20 M98 53 M98 H21 H21 H 0 1 N N N 20.711 -1.217 24.699 4.086 5.265 -2.157 H21 M98 54 M98 H22 H22 H 0 1 N N N 18.422 -4.771 27.224 3.406 2.030 1.433 H22 M98 55 M98 H23 H23 H 0 1 N N N 19.352 -2.882 23.498 5.974 4.326 -0.885 H23 M98 56 # # 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 M98 F1 C1 SING N N 1 M98 F2 C1 SING N N 2 M98 C1 O1 SING N N 3 M98 C1 H1 SING N N 4 M98 O1 C2 SING N N 5 M98 C12 C13 SING N N 6 M98 C12 C8 SING N N 7 M98 C12 H121 SING N N 8 M98 C12 H122 SING N N 9 M98 C13 C8 SING N N 10 M98 C13 H131 SING N N 11 M98 C13 H132 SING N N 12 M98 C8 O2 SING N N 13 M98 C8 H8 SING N N 14 M98 O2 C3 SING N N 15 M98 C2 C3 SING Y N 16 M98 C2 C7 DOUB Y N 17 M98 C3 C4 DOUB Y N 18 M98 C4 C5 SING Y N 19 M98 C4 H4 SING N N 20 M98 C5 C6 DOUB Y N 21 M98 C5 C9 SING N N 22 M98 C6 C7 SING Y N 23 M98 C6 H6 SING N N 24 M98 C7 H7 SING N N 25 M98 C9 C10 SING N N 26 M98 C9 C18 SING N N 27 M98 C9 H9 SING N N 28 M98 C10 N1 DOUB Y N 29 M98 C10 S1 SING Y N 30 M98 C11 N1 SING Y N 31 M98 C11 C14 DOUB Y N 32 M98 C11 H11 SING N N 33 M98 S1 C14 SING Y N 34 M98 C14 C15 SING N N 35 M98 C15 O3 SING N N 36 M98 C15 C16 SING N N 37 M98 C15 C17 SING N N 38 M98 O3 HO3 SING N N 39 M98 C16 F5 SING N N 40 M98 C16 F6 SING N N 41 M98 C16 F7 SING N N 42 M98 C17 F8 SING N N 43 M98 C17 F9 SING N N 44 M98 C17 F10 SING N N 45 M98 C18 C19 SING N N 46 M98 C18 H181 SING N N 47 M98 C18 H182 SING N N 48 M98 C19 C20 SING Y N 49 M98 C19 C22 DOUB Y N 50 M98 C20 C21 DOUB Y N 51 M98 C20 H20 SING N N 52 M98 C21 C23 SING Y N 53 M98 C21 H21 SING N N 54 M98 C22 N2 SING Y N 55 M98 C22 H22 SING N N 56 M98 C23 N2 DOUB Y N 57 M98 C23 H23 SING N N 58 M98 O4 N2 SING N N 59 # # 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 M98 SMILES ACDLabs 10.04 "FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4" M98 SMILES_CANONICAL CACTVS 3.341 "OC(c1sc(nc1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F" M98 SMILES CACTVS 3.341 "OC(c1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F" M98 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)[O-])C[C@@H](c2ccc(c(c2)OC3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O" M98 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O" M98 InChI InChI 1.03 "InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m0/s1" M98 InChIKey InChI 1.03 SPOLCPORTSDTGD-HNNXBMFYSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier M98 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol" M98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoro-propan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M98 "Create component" 2006-01-20 RCSB M98 "Modify descriptor" 2011-06-04 RCSB M98 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M98 _pdbx_chem_comp_synonyms.name "2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##