data_92J # _chem_comp.id 92J _chem_comp.name "N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 F3 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-29 _chem_comp.pdbx_modified_date 2017-06-23 _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 542.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92J _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 5VAM _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 92J C1 C1 C 0 1 Y N N -22.303 43.000 -1.782 0.682 -3.606 1.350 C1 92J 1 92J C2 C2 C 0 1 Y N N -23.434 42.948 -0.939 0.537 -2.396 0.673 C2 92J 2 92J C3 C3 C 0 1 Y N N -23.346 43.396 0.386 -0.727 -2.029 0.206 C3 92J 3 92J C11 C4 C 0 1 Y N N -27.245 41.670 -2.221 3.903 0.048 0.007 C11 92J 4 92J C13 C5 C 0 1 Y N N -25.800 43.409 -1.517 2.842 -1.991 -0.196 C13 92J 5 92J C15 C6 C 0 1 N N N -25.590 38.325 -1.621 2.747 2.028 2.553 C15 92J 6 92J C16 C7 C 0 1 N N N -26.288 36.945 -1.523 2.839 3.497 2.974 C16 92J 7 92J C18 C8 C 0 1 N N N -27.639 37.442 -3.473 1.855 4.174 0.898 C18 92J 8 92J C19 C9 C 0 1 N N N -26.999 38.843 -3.614 1.753 2.712 0.456 C19 92J 9 92J C22 C10 C 0 1 N N N -22.359 43.524 3.311 -3.487 -1.287 -0.014 C22 92J 10 92J C23 C11 C 0 1 Y N N -21.823 43.925 4.669 -4.879 -0.957 -0.385 C23 92J 11 92J C24 C12 C 0 1 Y N N -21.077 45.116 4.826 -5.771 -1.973 -0.733 C24 92J 12 92J C25 C13 C 0 1 Y N N -20.518 45.445 6.070 -7.069 -1.658 -1.079 C25 92J 13 92J C26 C14 C 0 1 Y N N -20.715 44.599 7.173 -7.487 -0.339 -1.081 C26 92J 14 92J C27 C15 C 0 1 Y N N -21.488 43.428 7.038 -6.608 0.673 -0.737 C27 92J 15 92J C28 C16 C 0 1 Y N N -22.016 43.079 5.779 -5.309 0.371 -0.384 C28 92J 16 92J C30 C17 C 0 1 N N N -21.784 42.538 8.241 -7.072 2.106 -0.743 C30 92J 17 92J F33 F1 F 0 1 N N N -22.998 41.953 8.127 -6.300 2.843 -1.647 F33 92J 18 92J C36 C18 C 0 1 N N N -30.589 40.661 -0.627 8.566 0.206 -1.239 C36 92J 19 92J F32 F2 F 0 1 N N N -20.842 41.580 8.255 -8.416 2.160 -1.125 F32 92J 20 92J C8 C19 C 0 1 Y N N -24.756 42.487 -1.395 1.707 -1.512 0.453 C8 92J 21 92J C35 C20 C 0 1 N N N -30.131 42.081 -1.054 7.409 0.827 -0.453 C35 92J 22 92J N14 N1 N 0 1 N N N -26.496 39.307 -2.293 2.831 1.938 1.088 N14 92J 23 92J F31 F3 F 0 1 N N N -21.749 43.189 9.430 -6.930 2.647 0.540 F31 92J 24 92J N21 N2 N 0 1 N N N -21.867 44.184 2.225 -3.076 -2.571 -0.010 N21 92J 25 92J N6 N3 N 0 1 Y N N -21.160 43.531 -1.301 -0.354 -4.395 1.548 N6 92J 26 92J C34 C21 C 0 1 N N N -29.664 42.097 -2.541 6.093 0.187 -0.904 C34 92J 27 92J C39 C22 C 0 1 N N N -30.801 41.544 -3.451 5.938 0.378 -2.416 C39 92J 28 92J C38 C23 C 0 1 N N N -31.267 40.152 -2.925 7.151 -0.226 -3.127 C38 92J 29 92J O20 O1 O 0 1 N N N -28.500 41.252 -2.644 5.001 0.812 -0.227 O20 92J 30 92J O37 O2 O 0 1 N N N -31.638 40.234 -1.530 8.344 0.391 -2.638 O37 92J 31 92J C5 C24 C 0 1 Y N N -21.052 43.966 -0.023 -1.562 -4.082 1.121 C5 92J 32 92J C4 C25 C 0 1 Y N N -22.133 43.891 0.865 -1.791 -2.894 0.438 C4 92J 33 92J C10 C26 C 0 1 Y N N -26.233 40.698 -2.094 2.804 0.604 0.665 C10 92J 34 92J C9 C27 C 0 1 Y N N -24.960 41.131 -1.685 1.686 -0.185 0.895 C9 92J 35 92J O29 O3 O 0 1 N N N -23.182 42.617 3.255 -2.712 -0.401 0.289 O29 92J 36 92J N12 N4 N 0 1 Y N N -26.996 42.973 -1.935 3.886 -1.211 -0.396 N12 92J 37 92J C7 C28 C 0 1 N N N -22.279 42.513 -3.224 2.040 -4.019 1.855 C7 92J 38 92J O17 O4 O 0 1 N N N -26.694 36.546 -2.844 1.803 4.240 2.326 O17 92J 39 92J H1 H1 H 0 1 N N N -24.211 43.358 1.032 -0.873 -1.098 -0.322 H1 92J 40 92J H2 H2 H 0 1 N N N -25.646 44.451 -1.279 2.867 -3.014 -0.539 H2 92J 41 92J H3 H3 H 0 1 N N N -24.663 38.224 -2.205 3.569 1.469 3.000 H3 92J 42 92J H4 H4 H 0 1 N N N -25.349 38.684 -0.610 1.798 1.611 2.890 H4 92J 43 92J H5 H5 H 0 1 N N N -27.170 37.021 -0.870 2.720 3.573 4.055 H5 92J 44 92J H6 H6 H 0 1 N N N -25.588 36.204 -1.110 3.810 3.898 2.686 H6 92J 45 92J H7 H7 H 0 1 N N N -28.546 37.513 -2.854 2.797 4.595 0.549 H7 92J 46 92J H8 H8 H 0 1 N N N -27.904 37.057 -4.469 1.025 4.741 0.478 H8 92J 47 92J H9 H9 H 0 1 N N N -26.161 38.791 -4.325 0.787 2.307 0.759 H9 92J 48 92J H10 H10 H 0 1 N N N -27.753 39.552 -3.986 1.849 2.652 -0.628 H10 92J 49 92J H11 H11 H 0 1 N N N -20.937 45.776 3.983 -5.446 -3.003 -0.732 H11 92J 50 92J H12 H12 H 0 1 N N N -19.936 46.349 6.179 -7.760 -2.443 -1.348 H12 92J 51 92J H13 H13 H 0 1 N N N -20.273 44.846 8.127 -8.504 -0.098 -1.353 H13 92J 52 92J H14 H14 H 0 1 N N N -22.571 42.159 5.664 -4.625 1.161 -0.112 H14 92J 53 92J H15 H15 H 0 1 N N N -30.973 40.688 0.404 9.501 0.687 -0.952 H15 92J 54 92J H16 H16 H 0 1 N N N -29.741 39.963 -0.685 8.624 -0.860 -1.018 H16 92J 55 92J H17 H17 H 0 1 N N N -29.296 42.397 -0.412 7.555 0.648 0.612 H17 92J 56 92J H18 H18 H 0 1 N N N -30.971 42.781 -0.934 7.377 1.901 -0.640 H18 92J 57 92J H19 H19 H 0 1 N N N -21.256 44.954 2.407 -3.672 -3.272 -0.319 H19 92J 58 92J H20 H20 H 0 1 N N N -29.429 43.130 -2.838 6.106 -0.877 -0.671 H20 92J 59 92J H21 H21 H 0 1 N N N -30.427 41.439 -4.480 5.030 -0.122 -2.755 H21 92J 60 92J H22 H22 H 0 1 N N N -31.651 42.242 -3.439 5.874 1.442 -2.644 H22 92J 61 92J H23 H23 H 0 1 N N N -32.135 39.816 -3.511 7.191 -1.298 -2.931 H23 92J 62 92J H24 H24 H 0 1 N N N -30.446 39.429 -3.039 7.067 -0.055 -4.200 H24 92J 63 92J H25 H25 H 0 1 N N N -20.114 44.379 0.318 -2.384 -4.758 1.305 H25 92J 64 92J H26 H26 H 0 1 N N N -24.147 40.426 -1.595 0.820 0.216 1.401 H26 92J 65 92J H27 H27 H 0 1 N N N -21.281 42.685 -3.653 2.523 -4.658 1.115 H27 92J 66 92J H28 H28 H 0 1 N N N -22.509 41.438 -3.252 2.651 -3.132 2.023 H28 92J 67 92J H29 H29 H 0 1 N N N -23.030 43.064 -3.809 1.929 -4.567 2.791 H29 92J 68 # 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 92J C19 C18 SING N N 1 92J C19 N14 SING N N 2 92J C18 O17 SING N N 3 92J C39 C38 SING N N 4 92J C39 C34 SING N N 5 92J C7 C1 SING N N 6 92J C38 O37 SING N N 7 92J O17 C16 SING N N 8 92J O20 C34 SING N N 9 92J O20 C11 SING N N 10 92J C34 C35 SING N N 11 92J N14 C10 SING N N 12 92J N14 C15 SING N N 13 92J C11 C10 DOUB Y N 14 92J C11 N12 SING Y N 15 92J C10 C9 SING Y N 16 92J N12 C13 DOUB Y N 17 92J C1 N6 DOUB Y N 18 92J C1 C2 SING Y N 19 92J C9 C8 DOUB Y N 20 92J C15 C16 SING N N 21 92J O37 C36 SING N N 22 92J C13 C8 SING Y N 23 92J C8 C2 SING N N 24 92J N6 C5 SING Y N 25 92J C35 C36 SING N N 26 92J C2 C3 DOUB Y N 27 92J C5 C4 DOUB Y N 28 92J C3 C4 SING Y N 29 92J C4 N21 SING N N 30 92J N21 C22 SING N N 31 92J O29 C22 DOUB N N 32 92J C22 C23 SING N N 33 92J C23 C24 DOUB Y N 34 92J C23 C28 SING Y N 35 92J C24 C25 SING Y N 36 92J C28 C27 DOUB Y N 37 92J C25 C26 DOUB Y N 38 92J C27 C26 SING Y N 39 92J C27 C30 SING N N 40 92J F33 C30 SING N N 41 92J C30 F32 SING N N 42 92J C30 F31 SING N N 43 92J C3 H1 SING N N 44 92J C13 H2 SING N N 45 92J C15 H3 SING N N 46 92J C15 H4 SING N N 47 92J C16 H5 SING N N 48 92J C16 H6 SING N N 49 92J C18 H7 SING N N 50 92J C18 H8 SING N N 51 92J C19 H9 SING N N 52 92J C19 H10 SING N N 53 92J C24 H11 SING N N 54 92J C25 H12 SING N N 55 92J C26 H13 SING N N 56 92J C28 H14 SING N N 57 92J C36 H15 SING N N 58 92J C36 H16 SING N N 59 92J C35 H17 SING N N 60 92J C35 H18 SING N N 61 92J N21 H19 SING N N 62 92J C34 H20 SING N N 63 92J C39 H21 SING N N 64 92J C39 H22 SING N N 65 92J C38 H23 SING N N 66 92J C38 H24 SING N N 67 92J C5 H25 SING N N 68 92J C9 H26 SING N N 69 92J C7 H27 SING N N 70 92J C7 H28 SING N N 71 92J C7 H29 SING N N 72 # 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 92J SMILES ACDLabs 12.01 "c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C" 92J InChI InChI 1.03 "InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)" 92J InChIKey InChI 1.03 FYNMINFUAIDIFL-UHFFFAOYSA-N 92J SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5" 92J SMILES CACTVS 3.385 "Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5" 92J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5" 92J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5" # 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 92J "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide" 92J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 92J "Create component" 2017-03-29 RCSB 92J "Initial release" 2017-06-28 RCSB #