data_OOY # _chem_comp.id OOY _chem_comp.name "N-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2020-02-21 _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 459.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OOY _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 6PME _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 OOY C4 C1 C 0 1 Y N N 35.589 27.765 60.468 2.285 1.865 0.261 C4 OOY 1 OOY C14 C2 C 0 1 N N N 36.601 22.047 63.282 2.897 -4.470 0.580 C14 OOY 2 OOY C5 C3 C 0 1 Y N N 36.202 26.803 59.612 3.441 1.176 -0.083 C5 OOY 3 OOY C6 C4 C 0 1 N N N 36.715 28.569 57.964 4.454 3.312 -0.042 C6 OOY 4 OOY C11 C5 C 0 1 Y N N 35.720 25.079 61.300 2.216 -0.890 -0.067 C11 OOY 5 OOY C7 C6 C 0 1 N N N 37.287 28.741 56.570 5.774 4.040 -0.308 C7 OOY 6 OOY C8 C7 C 0 1 N N N 38.695 26.876 56.813 7.002 2.089 0.343 C8 OOY 7 OOY C9 C8 C 0 1 N N N 38.198 26.696 58.229 5.694 1.342 0.615 C9 OOY 8 OOY C10 C9 C 0 1 Y N N 36.262 25.474 60.057 3.406 -0.202 -0.246 C10 OOY 9 OOY C12 C10 C 0 1 N N N 34.719 22.763 61.298 2.583 -2.655 -1.599 C12 OOY 10 OOY C13 C11 C 0 1 N N N 34.471 21.766 62.400 2.469 -4.174 -1.758 C13 OOY 11 OOY N1 N1 N 0 1 N N N 34.495 25.659 63.341 -0.150 -0.888 0.456 N1 OOY 12 OOY N2 N2 N 0 1 N N N 36.814 27.173 58.385 4.641 1.871 -0.264 N2 OOY 13 OOY C3 C12 C 0 1 Y N N 35.045 27.401 61.673 1.097 1.181 0.440 C3 OOY 14 OOY N3 N3 N 0 1 N N N 35.764 23.731 61.681 2.177 -2.278 -0.235 N3 OOY 15 OOY O1 O1 O 0 1 N N N 33.627 27.559 64.356 -1.341 0.937 0.025 O1 OOY 16 OOY C1 C13 C 0 1 N N N 33.707 26.328 64.269 -1.326 -0.248 0.298 C1 OOY 17 OOY C2 C14 C 0 1 Y N N 35.094 26.068 62.113 1.056 -0.195 0.273 C2 OOY 18 OOY O2 O2 O 0 1 N N N 38.616 28.236 56.421 6.793 3.491 0.532 O2 OOY 19 OOY O3 O3 O 0 1 N N N 35.680 21.100 62.748 3.266 -4.814 -0.758 O3 OOY 20 OOY C15 C15 C 0 1 N N N 36.967 23.108 62.267 3.016 -2.955 0.764 C15 OOY 21 OOY C16 C16 C 0 1 Y N N 33.029 25.471 65.318 -2.597 -0.987 0.456 C16 OOY 22 OOY C17 C17 C 0 1 Y N N 32.365 26.087 66.367 -2.582 -2.346 0.774 C17 OOY 23 OOY C18 C18 C 0 1 Y N N 31.784 25.314 67.357 -3.770 -3.032 0.921 C18 OOY 24 OOY C19 C19 C 0 1 Y N N 31.846 23.934 67.330 -4.977 -2.378 0.753 C19 OOY 25 OOY C20 C20 C 0 1 Y N N 32.522 23.321 66.308 -5.001 -1.027 0.436 C20 OOY 26 OOY O4 O4 O 0 1 N N N 32.655 21.942 66.297 -6.190 -0.389 0.272 O4 OOY 27 OOY C21 C21 C 0 1 Y N N 33.951 21.405 66.318 -6.168 0.914 -0.110 C21 OOY 28 OOY C22 C22 C 0 1 Y N N 34.947 21.956 67.105 -5.883 1.248 -1.427 C22 OOY 29 OOY C23 C23 C 0 1 Y N N 36.226 21.416 67.066 -5.861 2.574 -1.813 C23 OOY 30 OOY C24 C24 C 0 1 Y N N 36.505 20.348 66.241 -6.122 3.569 -0.889 C24 OOY 31 OOY C25 C25 C 0 1 Y N N 35.507 19.806 65.457 -6.406 3.239 0.423 C25 OOY 32 OOY C26 C26 C 0 1 Y N N 34.223 20.334 65.488 -6.435 1.915 0.814 C26 OOY 33 OOY C27 C27 C 0 1 Y N N 33.120 24.077 65.322 -3.815 -0.327 0.292 C27 OOY 34 OOY H1 H1 H 0 1 N N N 35.553 28.800 60.161 2.315 2.937 0.392 H1 OOY 35 OOY H2 H2 H 0 1 N N N 37.515 21.519 63.591 1.868 -4.780 0.765 H2 OOY 36 OOY H3 H3 H 0 1 N N N 36.145 22.533 64.157 3.560 -4.976 1.282 H3 OOY 37 OOY H4 H4 H 0 1 N N N 37.277 29.201 58.667 4.144 3.485 0.988 H4 OOY 38 OOY H5 H5 H 0 1 N N N 35.658 28.873 57.962 3.687 3.688 -0.720 H5 OOY 39 OOY H6 H6 H 0 1 N N N 37.296 29.814 56.330 6.056 3.912 -1.353 H6 OOY 40 OOY H7 H7 H 0 1 N N N 36.634 28.212 55.860 5.655 5.101 -0.091 H7 OOY 41 OOY H8 H8 H 0 1 N N N 38.078 26.269 56.134 7.772 1.740 1.031 H8 OOY 42 OOY H9 H9 H 0 1 N N N 39.742 26.544 56.753 7.320 1.903 -0.683 H9 OOY 43 OOY H10 H10 H 0 1 N N N 38.238 25.628 58.488 5.834 0.279 0.417 H10 OOY 44 OOY H11 H11 H 0 1 N N N 38.849 27.263 58.910 5.405 1.483 1.656 H11 OOY 45 OOY H12 H12 H 0 1 N N N 36.736 24.732 59.432 4.305 -0.738 -0.514 H12 OOY 46 OOY H13 H13 H 0 1 N N N 33.786 23.306 61.089 3.615 -2.349 -1.769 H13 OOY 47 OOY H14 H14 H 0 1 N N N 35.041 22.226 60.394 1.932 -2.164 -2.322 H14 OOY 48 OOY H15 H15 H 0 1 N N N 34.080 22.292 63.283 1.428 -4.475 -1.641 H15 OOY 49 OOY H16 H16 H 0 1 N N N 33.734 21.024 62.059 2.823 -4.464 -2.747 H16 OOY 50 OOY H17 H17 H 0 1 N N N 34.678 24.705 63.580 -0.138 -1.827 0.696 H17 OOY 51 OOY H18 H18 H 0 1 N N N 34.573 28.149 62.292 0.201 1.719 0.711 H18 OOY 52 OOY H19 H19 H 0 1 N N N 37.558 22.645 61.463 2.681 -2.683 1.765 H19 OOY 53 OOY H20 H20 H 0 1 N N N 37.567 23.885 62.762 4.055 -2.653 0.632 H20 OOY 54 OOY H21 H21 H 0 1 N N N 32.301 27.164 66.412 -1.641 -2.860 0.905 H21 OOY 55 OOY H22 H22 H 0 1 N N N 31.269 25.802 68.171 -3.757 -4.084 1.167 H22 OOY 56 OOY H23 H23 H 0 1 N N N 31.369 23.348 68.102 -5.903 -2.921 0.868 H23 OOY 57 OOY H24 H24 H 0 1 N N N 34.731 22.799 67.744 -5.678 0.471 -2.149 H24 OOY 58 OOY H25 H25 H 0 1 N N N 37.005 21.835 67.685 -5.640 2.833 -2.838 H25 OOY 59 OOY H26 H26 H 0 1 N N N 37.503 19.936 66.208 -6.104 4.605 -1.193 H26 OOY 60 OOY H27 H27 H 0 1 N N N 35.726 18.966 64.815 -6.614 4.018 1.142 H27 OOY 61 OOY H28 H28 H 0 1 N N N 33.445 19.912 64.870 -6.657 1.658 1.839 H28 OOY 62 OOY H29 H29 H 0 1 N N N 33.670 23.581 64.536 -3.833 0.726 0.051 H29 OOY 63 # # 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 OOY O2 C7 SING N N 1 OOY O2 C8 SING N N 2 OOY C7 C6 SING N N 3 OOY C8 C9 SING N N 4 OOY C6 N2 SING N N 5 OOY C9 N2 SING N N 6 OOY N2 C5 SING N N 7 OOY C5 C10 DOUB Y N 8 OOY C5 C4 SING Y N 9 OOY C10 C11 SING Y N 10 OOY C4 C3 DOUB Y N 11 OOY C12 N3 SING N N 12 OOY C12 C13 SING N N 13 OOY C11 N3 SING N N 14 OOY C11 C2 DOUB Y N 15 OOY C3 C2 SING Y N 16 OOY N3 C15 SING N N 17 OOY C2 N1 SING N N 18 OOY C15 C14 SING N N 19 OOY C13 O3 SING N N 20 OOY O3 C14 SING N N 21 OOY N1 C1 SING N N 22 OOY C1 O1 DOUB N N 23 OOY C1 C16 SING N N 24 OOY C16 C27 DOUB Y N 25 OOY C16 C17 SING Y N 26 OOY C27 C20 SING Y N 27 OOY C25 C26 DOUB Y N 28 OOY C25 C24 SING Y N 29 OOY C26 C21 SING Y N 30 OOY C24 C23 DOUB Y N 31 OOY O4 C20 SING N N 32 OOY O4 C21 SING N N 33 OOY C20 C19 DOUB Y N 34 OOY C21 C22 DOUB Y N 35 OOY C17 C18 DOUB Y N 36 OOY C23 C22 SING Y N 37 OOY C19 C18 SING Y N 38 OOY C4 H1 SING N N 39 OOY C14 H2 SING N N 40 OOY C14 H3 SING N N 41 OOY C6 H4 SING N N 42 OOY C6 H5 SING N N 43 OOY C7 H6 SING N N 44 OOY C7 H7 SING N N 45 OOY C8 H8 SING N N 46 OOY C8 H9 SING N N 47 OOY C9 H10 SING N N 48 OOY C9 H11 SING N N 49 OOY C10 H12 SING N N 50 OOY C12 H13 SING N N 51 OOY C12 H14 SING N N 52 OOY C13 H15 SING N N 53 OOY C13 H16 SING N N 54 OOY N1 H17 SING N N 55 OOY C3 H18 SING N N 56 OOY C15 H19 SING N N 57 OOY C15 H20 SING N N 58 OOY C17 H21 SING N N 59 OOY C18 H22 SING N N 60 OOY C19 H23 SING N N 61 OOY C22 H24 SING N N 62 OOY C23 H25 SING N N 63 OOY C24 H26 SING N N 64 OOY C25 H27 SING N N 65 OOY C26 H28 SING N N 66 OOY C27 H29 SING N N 67 # # 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 OOY SMILES ACDLabs 12.01 "c2cc(c(N1CCOCC1)cc2N3CCOCC3)NC(=O)c4cc(ccc4)Oc5ccccc5" OOY InChI InChI 1.03 "InChI=1S/C27H29N3O4/c31-27(21-5-4-8-24(19-21)34-23-6-2-1-3-7-23)28-25-10-9-22(29-11-15-32-16-12-29)20-26(25)30-13-17-33-18-14-30/h1-10,19-20H,11-18H2,(H,28,31)" OOY InChIKey InChI 1.03 NPIWJUNMCKXNKZ-UHFFFAOYSA-N OOY SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc(cc1N2CCOCC2)N3CCOCC3)c4cccc(Oc5ccccc5)c4" OOY SMILES CACTVS 3.385 "O=C(Nc1ccc(cc1N2CCOCC2)N3CCOCC3)c4cccc(Oc5ccccc5)c4" OOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2cccc(c2)C(=O)Nc3ccc(cc3N4CCOCC4)N5CCOCC5" OOY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2cccc(c2)C(=O)Nc3ccc(cc3N4CCOCC4)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 OOY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide" OOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2,4-dimorpholin-4-ylphenyl)-3-phenoxy-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 OOY "Create component" 2019-07-02 RCSB OOY "Initial release" 2020-02-26 RCSB ##