data_O3E # _chem_comp.id O3E _chem_comp.name "~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H28 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-22 _chem_comp.pdbx_modified_date 2020-05-22 _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 536.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O3E _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 6XVK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O3E C1 C1 C 0 1 Y N N 5.672 -2.819 13.763 -8.694 -1.892 0.331 C1 O3E 1 O3E C2 C2 C 0 1 Y N N 5.391 -1.468 13.942 -8.532 -0.513 0.495 C2 O3E 2 O3E C3 C3 C 0 1 Y N N 4.911 -1.017 15.135 -7.321 0.074 0.294 C3 O3E 3 O3E O4 O1 O 0 1 N N N 4.052 0.917 22.349 -0.725 2.923 1.742 O4 O3E 4 O3E C7 C4 C 0 1 Y N N 2.115 0.861 18.741 -2.902 1.802 -1.526 C7 O3E 5 O3E C8 C5 C 0 1 Y N N 2.177 1.370 20.994 -0.957 2.632 -0.613 C8 O3E 6 O3E C9 C6 C 0 1 N N N 1.445 1.950 22.182 0.442 3.155 -0.820 C9 O3E 7 O3E C10 C7 C 0 1 N N N 0.083 1.301 22.319 1.418 2.009 -0.776 C10 O3E 8 O3E C11 C8 C 0 1 Y N N -2.233 1.763 23.043 3.652 1.189 -0.805 C11 O3E 9 O3E C12 C9 C 0 1 Y N N -2.780 0.570 22.579 3.308 -0.088 -1.232 C12 O3E 10 O3E C13 C10 C 0 1 Y N N -4.134 0.316 22.721 4.206 -1.127 -1.110 C13 O3E 11 O3E C14 C11 C 0 1 Y N N -4.965 1.254 23.334 5.464 -0.891 -0.555 C14 O3E 12 O3E C15 C12 C 0 1 N N N -7.099 1.818 24.030 7.416 -1.743 0.366 C15 O3E 13 O3E C16 C13 C 0 1 N N N -5.298 3.489 24.457 7.174 0.621 0.468 C16 O3E 14 O3E C19 C14 C 0 1 Y N N -4.416 2.457 23.806 5.806 0.398 -0.128 C19 O3E 15 O3E C20 C15 C 0 1 Y N N -3.056 2.701 23.652 4.906 1.429 -0.252 C20 O3E 16 O3E C21 C16 C 0 1 N N N -8.480 1.569 24.179 8.369 -2.806 0.483 C21 O3E 17 O3E C22 C17 C 0 1 N N N -9.645 1.409 24.330 9.150 -3.677 0.578 C22 O3E 18 O3E C24 C18 C 0 1 Y N N 3.475 0.859 21.113 -1.472 2.543 0.672 C24 O3E 19 O3E C27 C19 C 0 1 Y N N 4.010 -2.471 18.481 -3.909 -0.964 -0.666 C27 O3E 20 O3E C30 C20 C 0 1 Y N N 5.477 -3.731 14.778 -7.632 -2.687 -0.037 C30 O3E 21 O3E O2 O2 O 0 1 N N N -0.137 0.175 21.887 1.018 0.878 -0.595 O2 O3E 22 O3E N1 N1 N 0 1 N N N -0.854 2.061 22.918 2.736 2.239 -0.938 N1 O3E 23 O3E C17 C21 C 0 1 N N N -5.477 4.700 23.552 7.102 1.719 1.531 C17 O3E 24 O3E C18 C22 C 0 1 N N N -4.781 3.910 25.821 8.154 1.031 -0.633 C18 O3E 25 O3E O3 O3 O 0 1 N N N -6.696 3.021 24.536 7.608 -0.605 1.068 O3 O3E 26 O3E C23 C23 C 0 1 N N N -11.083 1.186 24.501 10.130 -4.769 0.698 C23 O3E 27 O3E N2 N2 N 0 1 N N N -6.320 0.946 23.452 6.378 -1.898 -0.419 N2 O3E 28 O3E N N3 N 0 1 Y N N 1.512 1.369 19.825 -1.675 2.266 -1.656 N O3E 29 O3E C25 C24 C 0 1 N N N 5.422 0.516 22.461 -1.328 2.800 3.032 C25 O3E 30 O3E C26 C25 C 0 1 Y N N 4.087 0.340 19.983 -2.763 2.059 0.851 C26 O3E 31 O3E C6 C26 C 0 1 Y N N 3.392 0.339 18.781 -3.488 1.683 -0.274 C6 O3E 32 O3E O1 O4 O 0 1 N N N 3.939 -0.164 17.599 -4.754 1.205 -0.149 O1 O3E 33 O3E C5 C27 C 0 1 Y N N 4.199 -1.524 17.488 -4.948 -0.129 -0.298 C5 O3E 34 O3E C28 C28 C 0 1 Y N N 4.321 -3.790 18.183 -4.138 -2.326 -0.812 C28 O3E 35 O3E N3 N4 N 0 1 Y N N 4.793 -4.216 17.021 -5.322 -2.855 -0.608 N3 O3E 36 O3E C29 C29 C 0 1 Y N N 4.979 -3.286 16.027 -6.372 -2.106 -0.250 C29 O3E 37 O3E C4 C30 C 0 1 Y N N 4.694 -1.912 16.214 -6.219 -0.708 -0.081 C4 O3E 38 O3E O O5 O 0 1 N N N 6.143 -3.114 12.505 -9.912 -2.454 0.543 O O3E 39 O3E C C31 C 0 1 N N N 6.470 -4.477 12.215 -10.973 -1.578 0.928 C O3E 40 O3E H1 H1 H 0 1 N N N 5.554 -0.773 13.131 -9.378 0.093 0.783 H1 O3E 41 O3E H2 H2 H 0 1 N N N 4.693 0.033 15.260 -7.208 1.141 0.423 H2 O3E 42 O3E H3 H3 H 0 1 N N N 1.582 0.860 17.802 -3.460 1.517 -2.406 H3 O3E 43 O3E H4 H4 H 0 1 N N N 2.030 1.766 23.095 0.505 3.650 -1.789 H4 O3E 44 O3E H5 H5 H 0 1 N N N 1.319 3.033 22.039 0.683 3.869 -0.031 H5 O3E 45 O3E H6 H6 H 0 1 N N N -2.144 -0.163 22.105 2.333 -0.268 -1.661 H6 O3E 46 O3E H7 H7 H 0 1 N N N -4.548 -0.612 22.356 3.937 -2.119 -1.441 H7 O3E 47 O3E H8 H8 H 0 1 N N N -2.635 3.629 24.010 5.171 2.422 0.079 H8 O3E 48 O3E H9 H9 H 0 1 N N N 3.633 -2.192 19.454 -2.923 -0.558 -0.841 H9 O3E 49 O3E H10 H10 H 0 1 N N N 5.702 -4.776 14.622 -7.768 -3.751 -0.160 H10 O3E 50 O3E H11 H11 H 0 1 N N N -0.544 2.925 23.315 3.050 3.133 -1.146 H11 O3E 51 O3E H12 H12 H 0 1 N N N -6.124 5.438 24.049 8.089 1.862 1.972 H12 O3E 52 O3E H13 H13 H 0 1 N N N -4.496 5.152 23.347 6.772 2.650 1.070 H13 O3E 53 O3E H14 H14 H 0 1 N N N -5.941 4.385 22.606 6.396 1.427 2.307 H14 O3E 54 O3E H15 H15 H 0 1 N N N -4.659 3.021 26.458 8.194 0.251 -1.393 H15 O3E 55 O3E H16 H16 H 0 1 N N N -3.810 4.414 25.705 7.820 1.964 -1.087 H16 O3E 56 O3E H17 H17 H 0 1 N N N -5.499 4.600 26.288 9.146 1.171 -0.203 H17 O3E 57 O3E H18 H18 H 0 1 N N N -11.515 2.009 25.089 9.821 -5.604 0.069 H18 O3E 58 O3E H19 H19 H 0 1 N N N -11.568 1.147 23.514 11.109 -4.415 0.377 H19 O3E 59 O3E H20 H20 H 0 1 N N N -11.246 0.234 25.028 10.184 -5.097 1.737 H20 O3E 60 O3E H21 H21 H 0 1 N N N 5.749 0.615 23.507 -1.589 1.757 3.213 H21 O3E 61 O3E H22 H22 H 0 1 N N N 5.524 -0.532 22.142 -0.626 3.136 3.795 H22 O3E 62 O3E H23 H23 H 0 1 N N N 6.045 1.157 21.820 -2.229 3.412 3.071 H23 O3E 63 O3E H24 H24 H 0 1 N N N 5.090 -0.058 20.037 -3.191 1.978 1.839 H24 O3E 64 O3E H25 H25 H 0 1 N N N 4.166 -4.526 18.958 -3.319 -2.969 -1.100 H25 O3E 65 O3E H26 H26 H 0 1 N N N 6.830 -4.556 11.179 -10.713 -1.082 1.863 H26 O3E 66 O3E H27 H27 H 0 1 N N N 7.256 -4.820 12.903 -11.127 -0.830 0.151 H27 O3E 67 O3E H28 H28 H 0 1 N N N 5.575 -5.103 12.340 -11.889 -2.154 1.065 H28 O3E 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 O3E C O SING N N 1 O3E O C1 SING N N 2 O3E C1 C2 DOUB Y N 3 O3E C1 C30 SING Y N 4 O3E C2 C3 SING Y N 5 O3E C30 C29 DOUB Y N 6 O3E C3 C4 DOUB Y N 7 O3E C29 C4 SING Y N 8 O3E C29 N3 SING Y N 9 O3E C4 C5 SING Y N 10 O3E N3 C28 DOUB Y N 11 O3E C5 O1 SING N N 12 O3E C5 C27 DOUB Y N 13 O3E O1 C6 SING N N 14 O3E C28 C27 SING Y N 15 O3E C7 C6 DOUB Y N 16 O3E C7 N SING Y N 17 O3E C6 C26 SING Y N 18 O3E N C8 DOUB Y N 19 O3E C26 C24 DOUB Y N 20 O3E C8 C24 SING Y N 21 O3E C8 C9 SING N N 22 O3E C24 O4 SING N N 23 O3E O2 C10 DOUB N N 24 O3E C9 C10 SING N N 25 O3E C10 N1 SING N N 26 O3E O4 C25 SING N N 27 O3E C12 C13 DOUB Y N 28 O3E C12 C11 SING Y N 29 O3E C13 C14 SING Y N 30 O3E N1 C11 SING N N 31 O3E C11 C20 DOUB Y N 32 O3E C14 N2 SING N N 33 O3E C14 C19 DOUB Y N 34 O3E N2 C15 DOUB N N 35 O3E C17 C16 SING N N 36 O3E C20 C19 SING Y N 37 O3E C19 C16 SING N N 38 O3E C15 C21 SING N N 39 O3E C15 O3 SING N N 40 O3E C21 C22 TRIP N N 41 O3E C22 C23 SING N N 42 O3E C16 O3 SING N N 43 O3E C16 C18 SING N N 44 O3E C2 H1 SING N N 45 O3E C3 H2 SING N N 46 O3E C7 H3 SING N N 47 O3E C9 H4 SING N N 48 O3E C9 H5 SING N N 49 O3E C12 H6 SING N N 50 O3E C13 H7 SING N N 51 O3E C20 H8 SING N N 52 O3E C27 H9 SING N N 53 O3E C30 H10 SING N N 54 O3E N1 H11 SING N N 55 O3E C17 H12 SING N N 56 O3E C17 H13 SING N N 57 O3E C17 H14 SING N N 58 O3E C18 H15 SING N N 59 O3E C18 H16 SING N N 60 O3E C18 H17 SING N N 61 O3E C23 H18 SING N N 62 O3E C23 H19 SING N N 63 O3E C23 H20 SING N N 64 O3E C25 H21 SING N N 65 O3E C25 H22 SING N N 66 O3E C25 H23 SING N N 67 O3E C26 H24 SING N N 68 O3E C28 H25 SING N N 69 O3E C H26 SING N N 70 O3E C H27 SING N N 71 O3E C H28 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 O3E InChI InChI 1.03 "InChI=1S/C31H28N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,17H2,1-5H3,(H,34,36)" O3E InChIKey InChI 1.03 RBASQIFWXZMGHR-UHFFFAOYSA-N O3E SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1" O3E SMILES CACTVS 3.385 "COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1" O3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC" O3E SMILES "OpenEye OEToolkits" 2.0.7 "CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC" # _pdbx_chem_comp_identifier.comp_id O3E _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 "~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O3E "Create component" 2020-01-22 PDBE O3E "Initial release" 2020-05-27 RCSB ##