data_0RX # _chem_comp.id 0RX _chem_comp.name "2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-10 _chem_comp.pdbx_modified_date 2012-12-14 _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 376.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RX _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 4EYM _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 0RX O1 O1 O 0 1 N N N -13.393 12.382 -26.574 0.293 -0.117 0.809 O1 0RX 1 0RX C1 C1 C 0 1 N N N -14.236 11.521 -26.406 0.667 0.926 0.311 C1 0RX 2 0RX C13 C13 C 0 1 Y N N -14.940 11.495 -25.083 2.105 1.140 0.030 C13 0RX 3 0RX C21 C21 C 0 1 Y N N -15.241 10.292 -24.470 3.047 0.155 0.330 C21 0RX 4 0RX C16 C16 C 0 1 Y N N -15.889 10.303 -23.241 4.388 0.399 0.048 C16 0RX 5 0RX N4 N4 N 0 1 N N N -16.168 9.087 -22.613 5.339 -0.572 0.340 N4 0RX 6 0RX C20 C20 C 0 1 N N N -16.439 9.065 -21.181 6.687 -0.118 -0.033 C20 0RX 7 0RX C19 C19 C 0 1 N N N -17.431 7.936 -20.934 7.707 -1.190 0.360 C19 0RX 8 0RX O3 O3 O 0 1 N N N -16.961 6.685 -21.443 7.359 -2.426 -0.269 O3 0RX 9 0RX C18 C18 C 0 1 N N N -15.866 6.773 -22.354 6.052 -2.898 0.072 C18 0RX 10 0RX C17 C17 C 0 1 N N N -16.150 7.856 -23.386 5.015 -1.844 -0.323 C17 0RX 11 0RX N3 N3 N 0 1 Y N N -16.224 11.467 -22.644 4.767 1.544 -0.495 N3 0RX 12 0RX C15 C15 C 0 1 Y N N -15.948 12.638 -23.225 3.904 2.496 -0.791 C15 0RX 13 0RX C14 C14 C 0 1 Y N N -15.299 12.679 -24.456 2.555 2.333 -0.549 C14 0RX 14 0RX N1 N1 N 0 1 N N N -14.559 10.618 -27.333 -0.229 1.887 0.009 N1 0RX 15 0RX C2 C2 C 0 1 Y N N -13.853 10.418 -28.474 -1.600 1.626 0.119 C2 0RX 16 0RX C12 C12 C 0 1 Y N N -14.420 9.653 -29.481 -2.058 0.700 1.046 C12 0RX 17 0RX C11 C11 C 0 1 Y N N -13.730 9.419 -30.665 -3.411 0.443 1.155 C11 0RX 18 0RX C5 C5 C 0 1 Y N N -12.465 9.957 -30.857 -4.311 1.110 0.336 C5 0RX 19 0RX C4 C4 C 0 1 Y N N -11.883 10.714 -29.849 -3.854 2.035 -0.591 C4 0RX 20 0RX C3 C3 C 0 1 Y N N -12.578 10.945 -28.662 -2.502 2.297 -0.696 C3 0RX 21 0RX O2 O2 O 0 1 N N N -11.804 9.706 -32.034 -5.643 0.856 0.443 O2 0RX 22 0RX C6 C6 C 0 1 Y N N -11.320 10.710 -32.834 -6.088 -0.374 0.082 C6 0RX 23 0RX C10 C10 C 0 1 Y N N -11.891 11.980 -32.814 -5.202 -1.350 -0.370 C10 0RX 24 0RX C9 C9 C 0 1 Y N N -11.379 12.972 -33.645 -5.694 -2.589 -0.727 C9 0RX 25 0RX N2 N2 N 0 1 Y N N -10.358 12.707 -34.472 -6.984 -2.854 -0.643 N2 0RX 26 0RX C8 C8 C 0 1 Y N N -9.802 11.490 -34.518 -7.854 -1.956 -0.219 C8 0RX 27 0RX C7 C7 C 0 1 Y N N -10.265 10.462 -33.702 -7.440 -0.696 0.161 C7 0RX 28 0RX H1 H1 H 0 1 N N N -14.976 9.357 -24.940 2.741 -0.780 0.773 H1 0RX 29 0RX H2 H2 H 0 1 N N N -15.509 8.880 -20.623 6.730 0.048 -1.109 H2 0RX 30 0RX H3 H3 H 0 1 N N N -16.872 10.025 -20.864 6.916 0.811 0.490 H3 0RX 31 0RX H4 H4 H 0 1 N N N -18.382 8.185 -21.428 8.701 -0.883 0.034 H4 0RX 32 0RX H5 H5 H 0 1 N N N -17.595 7.839 -19.851 7.702 -1.318 1.442 H5 0RX 33 0RX H6 H6 H 0 1 N N N -15.734 5.807 -22.863 5.849 -3.826 -0.461 H6 0RX 34 0RX H7 H7 H 0 1 N N N -14.949 7.025 -21.801 5.999 -3.077 1.146 H7 0RX 35 0RX H8 H8 H 0 1 N N N -17.122 7.686 -23.873 4.024 -2.174 -0.013 H8 0RX 36 0RX H9 H9 H 0 1 N N N -15.358 7.886 -24.149 5.032 -1.704 -1.404 H9 0RX 37 0RX H10 H10 H 0 1 N N N -16.230 13.559 -22.736 4.257 3.416 -1.234 H10 0RX 38 0RX H11 H11 H 0 1 N N N -15.076 13.628 -24.921 1.856 3.117 -0.799 H11 0RX 39 0RX H12 H12 H 0 1 N N N -15.370 10.055 -27.178 0.077 2.760 -0.284 H12 0RX 40 0RX H13 H13 H 0 1 N N N -15.406 9.235 -29.345 -1.357 0.181 1.683 H13 0RX 41 0RX H14 H14 H 0 1 N N N -14.180 8.816 -31.439 -3.767 -0.277 1.876 H14 0RX 42 0RX H15 H15 H 0 1 N N N -10.893 11.124 -29.984 -4.555 2.554 -1.228 H15 0RX 43 0RX H16 H16 H 0 1 N N N -12.123 11.538 -27.882 -2.146 3.017 -1.418 H16 0RX 44 0RX H17 H17 H 0 1 N N N -12.723 12.193 -32.160 -4.145 -1.139 -0.442 H17 0RX 45 0RX H18 H18 H 0 1 N N N -11.808 13.963 -33.623 -5.015 -3.351 -1.079 H18 0RX 46 0RX H19 H19 H 0 1 N N N -8.983 11.303 -35.197 -8.901 -2.213 -0.165 H19 0RX 47 0RX H20 H20 H 0 1 N N N -9.809 9.484 -33.743 -8.158 0.034 0.507 H20 0RX 48 # 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 0RX C8 N2 DOUB Y N 1 0RX C8 C7 SING Y N 2 0RX N2 C9 SING Y N 3 0RX C7 C6 DOUB Y N 4 0RX C9 C10 DOUB Y N 5 0RX C6 C10 SING Y N 6 0RX C6 O2 SING N N 7 0RX O2 C5 SING N N 8 0RX C5 C11 DOUB Y N 9 0RX C5 C4 SING Y N 10 0RX C11 C12 SING Y N 11 0RX C4 C3 DOUB Y N 12 0RX C12 C2 DOUB Y N 13 0RX C3 C2 SING Y N 14 0RX C2 N1 SING N N 15 0RX N1 C1 SING N N 16 0RX O1 C1 DOUB N N 17 0RX C1 C13 SING N N 18 0RX C13 C21 DOUB Y N 19 0RX C13 C14 SING Y N 20 0RX C21 C16 SING Y N 21 0RX C14 C15 DOUB Y N 22 0RX C17 N4 SING N N 23 0RX C17 C18 SING N N 24 0RX C16 N3 DOUB Y N 25 0RX C16 N4 SING N N 26 0RX C15 N3 SING Y N 27 0RX N4 C20 SING N N 28 0RX C18 O3 SING N N 29 0RX O3 C19 SING N N 30 0RX C20 C19 SING N N 31 0RX C21 H1 SING N N 32 0RX C20 H2 SING N N 33 0RX C20 H3 SING N N 34 0RX C19 H4 SING N N 35 0RX C19 H5 SING N N 36 0RX C18 H6 SING N N 37 0RX C18 H7 SING N N 38 0RX C17 H8 SING N N 39 0RX C17 H9 SING N N 40 0RX C15 H10 SING N N 41 0RX C14 H11 SING N N 42 0RX N1 H12 SING N N 43 0RX C12 H13 SING N N 44 0RX C11 H14 SING N N 45 0RX C4 H15 SING N N 46 0RX C3 H16 SING N N 47 0RX C10 H17 SING N N 48 0RX C9 H18 SING N N 49 0RX C8 H19 SING N N 50 0RX C7 H20 SING N N 51 # 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 0RX SMILES ACDLabs 12.01 "O=C(Nc2ccc(Oc1ccncc1)cc2)c3cc(ncc3)N4CCOCC4" 0RX InChI InChI 1.03 "InChI=1S/C21H20N4O3/c26-21(16-5-10-23-20(15-16)25-11-13-27-14-12-25)24-17-1-3-18(4-2-17)28-19-6-8-22-9-7-19/h1-10,15H,11-14H2,(H,24,26)" 0RX InChIKey InChI 1.03 DLOAYIHJIDPKJJ-UHFFFAOYSA-N 0RX SMILES_CANONICAL CACTVS 3.370 "O=C(Nc1ccc(Oc2ccncc2)cc1)c3ccnc(c3)N4CCOCC4" 0RX SMILES CACTVS 3.370 "O=C(Nc1ccc(Oc2ccncc2)cc1)c3ccnc(c3)N4CCOCC4" 0RX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)c2ccnc(c2)N3CCOCC3)Oc4ccncc4" 0RX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)c2ccnc(c2)N3CCOCC3)Oc4ccncc4" # 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 0RX "SYSTEMATIC NAME" ACDLabs 12.01 "2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide" 0RX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-morpholin-4-yl-N-(4-pyridin-4-yloxyphenyl)pyridine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0RX "Create component" 2012-05-10 RCSB 0RX "Initial release" 2012-12-14 RCSB #