data_M0B # _chem_comp.id M0B _chem_comp.name "2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-01 _chem_comp.pdbx_modified_date 2019-10-04 _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 403.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M0B _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 6SYP _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 M0B C C1 C 0 1 N N N -25.969 26.215 25.206 1.466 4.312 -1.061 C M0B 1 M0B N N1 N 0 1 Y N N -27.207 23.332 23.985 -0.111 1.464 -0.073 N M0B 2 M0B O O1 O 0 1 N N N -25.081 24.091 24.708 2.161 2.109 -0.352 O M0B 3 M0B N1 N2 N 0 1 Y N N -27.564 22.509 22.906 -0.859 0.298 -0.278 N1 M0B 4 M0B C2 C2 C 0 1 N N N -24.747 24.863 26.939 3.089 4.011 0.815 C2 M0B 5 M0B C4 C3 C 0 1 Y N N -26.487 22.124 22.183 -0.017 -0.661 -0.754 C4 M0B 6 M0B C5 C4 C 0 1 N N N -26.571 21.214 21.007 -0.393 -2.075 -1.115 C5 M0B 7 M0B C6 C5 C 0 1 Y N N -25.411 22.625 22.822 1.219 -0.114 -0.845 C6 M0B 8 M0B C8 C6 C 0 1 Y N N -23.321 23.576 20.685 3.040 -2.635 -0.009 C8 M0B 9 M0B F2 F1 F 0 1 N N N -29.669 22.279 24.842 -2.365 2.401 0.713 F2 M0B 10 M0B C17 C7 C 0 1 Y N N -29.958 22.424 23.532 -2.963 1.215 0.465 C17 M0B 11 M0B C16 C8 C 0 1 Y N N -31.270 22.370 23.134 -4.318 1.049 0.701 C16 M0B 12 M0B C15 C9 C 0 1 Y N N -31.573 22.355 21.778 -4.890 -0.186 0.431 C15 M0B 13 M0B C18 C10 C 0 1 N N N -32.984 22.147 21.269 -6.360 -0.414 0.671 C18 M0B 14 M0B C20 C11 C 0 1 N N N -34.184 22.602 22.048 -6.883 -1.846 0.547 C20 M0B 15 M0B C19 C12 C 0 1 N N N -33.912 21.156 21.911 -7.219 -0.813 -0.531 C19 M0B 16 M0B C14 C13 C 0 1 Y N N -30.504 22.445 20.901 -4.097 -1.206 -0.060 C14 M0B 17 M0B N2 N3 N 0 1 Y N N -29.218 22.470 21.267 -2.809 -1.019 -0.274 N2 M0B 18 M0B C13 C14 C 0 1 Y N N -28.933 22.421 22.575 -2.227 0.145 -0.035 C13 M0B 19 M0B C3 C15 C 0 1 Y N N -25.886 23.390 23.895 1.132 1.222 -0.411 C3 M0B 20 M0B C1 C16 C 0 1 N N N -25.715 24.865 25.779 1.859 3.423 0.121 C1 M0B 21 M0B O1 O2 O 0 1 N N N -24.115 22.292 22.560 2.345 -0.744 -1.279 O1 M0B 22 M0B C7 C17 C 0 1 Y N N -23.190 23.178 22.002 3.169 -1.294 -0.347 C7 M0B 23 M0B C12 C18 C 0 1 Y N N -22.100 23.657 22.711 4.140 -0.516 0.270 C12 M0B 24 M0B F1 F2 F 0 1 N N N -21.937 23.247 23.989 4.267 0.789 -0.056 F1 M0B 25 M0B C11 C19 C 0 1 Y N N -21.176 24.504 22.149 4.975 -1.078 1.218 C11 M0B 26 M0B C10 C20 C 0 1 Y N N -21.346 24.888 20.827 4.845 -2.414 1.552 C10 M0B 27 M0B C9 C21 C 0 1 Y N N -22.422 24.425 20.084 3.879 -3.191 0.940 C9 M0B 28 M0B F F3 F 0 1 N N N -24.339 23.066 19.960 2.093 -3.394 -0.603 F M0B 29 M0B H1 H1 H 0 1 N N N -26.448 26.852 25.965 2.293 4.362 -1.768 H1 M0B 30 M0B H2 H2 H 0 1 N N N -25.015 26.667 24.897 0.590 3.894 -1.555 H2 M0B 31 M0B H3 H3 H 0 1 N N N -26.632 26.124 24.333 1.235 5.315 -0.700 H3 M0B 32 M0B H4 H4 H 0 1 N N N -25.176 25.434 27.776 2.859 5.013 1.176 H4 M0B 33 M0B H5 H5 H 0 1 N N N -24.561 23.827 27.259 3.369 3.377 1.656 H5 M0B 34 M0B H6 H6 H 0 1 N N N -23.799 25.326 26.627 3.917 4.061 0.107 H6 M0B 35 M0B H7 H7 H 0 1 N N N -26.518 20.169 21.347 -0.377 -2.696 -0.219 H7 M0B 36 M0B H8 H8 H 0 1 N N N -27.523 21.381 20.482 -1.394 -2.086 -1.547 H8 M0B 37 M0B H9 H9 H 0 1 N N N -25.734 21.420 20.324 0.320 -2.467 -1.841 H9 M0B 38 M0B H10 H10 H 0 1 N N N -32.061 22.339 23.869 -4.916 1.862 1.085 H10 M0B 39 M0B H11 H11 H 0 1 N N N -33.089 22.231 20.177 -6.818 0.226 1.426 H11 M0B 40 M0B H12 H12 H 0 1 N N N -34.051 23.095 23.022 -6.163 -2.624 0.292 H12 M0B 41 M0B H13 H13 H 0 1 N N N -35.040 23.051 21.524 -7.684 -2.150 1.221 H13 M0B 42 M0B H14 H14 H 0 1 N N N -34.566 20.532 21.285 -8.241 -0.437 -0.566 H14 M0B 43 M0B H15 H15 H 0 1 N N N -33.577 20.576 22.783 -6.720 -0.912 -1.495 H15 M0B 44 M0B H16 H16 H 0 1 N N N -30.725 22.499 19.845 -4.537 -2.170 -0.266 H16 M0B 45 M0B H17 H17 H 0 1 N N N -26.663 24.397 26.083 1.032 3.373 0.829 H17 M0B 46 M0B H18 H18 H 0 1 N N N -20.335 24.863 22.724 5.731 -0.474 1.698 H18 M0B 47 M0B H19 H19 H 0 1 N N N -20.631 25.556 20.370 5.498 -2.850 2.293 H19 M0B 48 M0B H20 H20 H 0 1 N N N -22.551 24.725 19.055 3.780 -4.234 1.203 H20 M0B 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 M0B F C8 SING N N 1 M0B C9 C8 DOUB Y N 2 M0B C9 C10 SING Y N 3 M0B C8 C7 SING Y N 4 M0B C10 C11 DOUB Y N 5 M0B C14 N2 DOUB Y N 6 M0B C14 C15 SING Y N 7 M0B C5 C4 SING N N 8 M0B N2 C13 SING Y N 9 M0B C18 C15 SING N N 10 M0B C18 C19 SING N N 11 M0B C18 C20 SING N N 12 M0B C15 C16 DOUB Y N 13 M0B C19 C20 SING N N 14 M0B C7 O1 SING N N 15 M0B C7 C12 DOUB Y N 16 M0B C11 C12 SING Y N 17 M0B C4 C6 DOUB Y N 18 M0B C4 N1 SING Y N 19 M0B O1 C6 SING N N 20 M0B C13 N1 SING N N 21 M0B C13 C17 DOUB Y N 22 M0B C12 F1 SING N N 23 M0B C6 C3 SING Y N 24 M0B N1 N SING Y N 25 M0B C16 C17 SING Y N 26 M0B C17 F2 SING N N 27 M0B C3 N DOUB Y N 28 M0B C3 O SING N N 29 M0B O C1 SING N N 30 M0B C C1 SING N N 31 M0B C1 C2 SING N N 32 M0B C H1 SING N N 33 M0B C H2 SING N N 34 M0B C H3 SING N N 35 M0B C2 H4 SING N N 36 M0B C2 H5 SING N N 37 M0B C2 H6 SING N N 38 M0B C5 H7 SING N N 39 M0B C5 H8 SING N N 40 M0B C5 H9 SING N N 41 M0B C16 H10 SING N N 42 M0B C18 H11 SING N N 43 M0B C20 H12 SING N N 44 M0B C20 H13 SING N N 45 M0B C19 H14 SING N N 46 M0B C19 H15 SING N N 47 M0B C14 H16 SING N N 48 M0B C1 H17 SING N N 49 M0B C11 H18 SING N N 50 M0B C10 H19 SING N N 51 M0B C9 H20 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 M0B InChI InChI 1.03 "InChI=1S/C21H20F3N3O2/c1-11(2)28-21-18(29-19-15(22)5-4-6-16(19)23)12(3)27(26-21)20-17(24)9-14(10-25-20)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3" M0B InChIKey InChI 1.03 JNAABFZPXJJMPX-UHFFFAOYSA-N M0B SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3F)C4CC4" M0B SMILES CACTVS 3.385 "CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3F)C4CC4" M0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nn1c2c(cc(cn2)C3CC3)F)OC(C)C)Oc4c(cccc4F)F" M0B SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nn1c2c(cc(cn2)C3CC3)F)OC(C)C)Oc4c(cccc4F)F" # _pdbx_chem_comp_identifier.comp_id M0B _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-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M0B "Create component" 2019-10-01 EBI M0B "Initial release" 2019-10-09 RCSB ##