data_O2K # _chem_comp.id O2K _chem_comp.name "~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _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 514.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2K _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 6XVA _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 O2K C1 C1 C 0 1 Y N N -6.002 42.899 33.805 -8.740 -1.112 0.440 C1 O2K 1 O2K C2 C2 C 0 1 Y N N -7.250 43.006 34.423 -8.402 0.237 0.293 C2 O2K 2 O2K C3 C3 C 0 1 Y N N -7.932 41.884 34.799 -7.117 0.610 0.051 C3 O2K 3 O2K O4 O1 O 0 1 N N N -9.654 35.231 37.923 -0.267 2.908 1.281 O4 O2K 4 O2K C7 C4 C 0 1 Y N N -11.248 38.167 35.519 -2.433 1.314 -1.792 C7 O2K 5 O2K C8 C5 C 0 1 Y N N -11.444 36.158 36.642 -0.435 2.097 -0.954 C8 O2K 6 O2K C9 C6 C 0 1 N N N -12.356 35.001 36.967 1.028 2.385 -1.173 C9 O2K 7 O2K C10 C7 C 0 1 N N N -12.917 34.278 35.755 1.840 1.173 -0.796 C10 O2K 8 O2K C11 C8 C 0 1 Y N N -14.696 32.635 35.138 3.944 0.109 -0.474 C11 O2K 9 O2K C12 C9 C 0 1 Y N N -14.420 32.467 33.780 3.455 -1.182 -0.616 C12 O2K 10 O2K C13 C10 C 0 1 Y N N -15.272 31.733 32.957 4.211 -2.257 -0.190 C13 O2K 11 O2K C14 C11 C 0 1 N N N -14.964 31.558 31.487 3.681 -3.659 -0.344 C14 O2K 12 O2K C15 C12 C 0 1 Y N N -16.413 31.169 33.522 5.453 -2.047 0.379 C15 O2K 13 O2K C16 C13 C 0 1 Y N N -16.707 31.321 34.876 5.943 -0.762 0.523 C16 O2K 14 O2K C19 C14 C 0 1 N N N -19.166 32.145 38.799 10.673 -0.377 -0.657 C19 O2K 15 O2K C20 C15 C 0 1 N N N -18.828 33.363 38.437 12.048 -0.150 -0.027 C20 O2K 16 O2K C21 C16 C 0 1 Y N N -15.839 32.058 35.673 5.193 0.317 0.098 C21 O2K 17 O2K C22 C17 C 0 1 Y N N -10.129 36.238 37.125 -1.012 2.377 0.276 C22 O2K 18 O2K C24 C18 C 0 1 Y N N -9.386 37.352 36.761 -2.363 2.108 0.467 C24 O2K 19 O2K C27 C19 C 0 1 Y N N -6.119 40.495 33.925 -6.445 -1.735 0.093 C27 O2K 20 O2K O3 O2 O 0 1 N N N -19.144 29.889 37.976 9.936 -0.194 1.577 O3 O2K 21 O2K C18 C20 C 0 1 N N N -18.882 31.087 37.782 9.619 -0.366 0.420 C18 O2K 22 O2K N2 N1 N 0 1 N N N -18.327 31.519 36.646 8.323 -0.549 0.097 N2 O2K 23 O2K C17 C21 C 0 1 N N N -17.942 30.714 35.496 7.298 -0.538 1.144 C17 O2K 24 O2K N1 N2 N 0 1 N N N -13.877 33.365 36.041 3.183 1.200 -0.910 N1 O2K 25 O2K O2 O3 O 0 1 N N N -12.521 34.511 34.612 1.286 0.174 -0.390 O2 O2K 26 O2K N N3 N 0 1 Y N N -11.990 37.106 35.859 -1.151 1.583 -1.935 N O2K 27 O2K C23 C22 C 0 1 N N N -8.417 35.449 38.619 -0.936 3.167 2.517 C23 O2K 28 O2K C6 C23 C 0 1 Y N N -9.950 38.323 35.941 -3.083 1.566 -0.592 C6 O2K 29 O2K O1 O4 O 0 1 N N N -9.275 39.473 35.527 -4.406 1.286 -0.453 O1 O2K 30 O2K C5 C24 C 0 1 Y N N -8.027 39.366 34.910 -4.770 -0.011 -0.305 C5 O2K 31 O2K C25 C25 C 0 1 Y N N -7.410 38.147 34.626 -3.836 -1.029 -0.396 C25 O2K 32 O2K C26 C26 C 0 1 Y N N -6.167 38.176 34.007 -4.239 -2.349 -0.240 C26 O2K 33 O2K N3 N4 N 0 1 Y N N -5.516 39.279 33.662 -5.491 -2.668 -0.008 N3 O2K 34 O2K C4 C27 C 0 1 Y N N -7.386 40.595 34.562 -6.114 -0.366 -0.054 C4 O2K 35 O2K C28 C28 C 0 1 Y N N -5.428 41.673 33.552 -7.780 -2.093 0.342 C28 O2K 36 O2K O O5 O 0 1 N N N -5.403 44.085 33.476 -10.030 -1.458 0.687 O O2K 37 O2K C C29 C 0 1 N N N -4.123 44.022 32.843 -10.980 -0.394 0.783 C O2K 38 O2K H1 H1 H 0 1 N N N -7.678 43.981 34.604 -9.171 0.991 0.373 H1 O2K 39 O2K H2 H2 H 0 1 N N N -8.894 41.978 35.280 -6.868 1.655 -0.061 H2 O2K 40 O2K H3 H3 H 0 1 N N N -11.686 38.928 34.890 -2.986 0.897 -2.621 H3 O2K 41 O2K H4 H4 H 0 1 N N N -13.200 35.385 37.558 1.199 2.625 -2.223 H4 O2K 42 O2K H5 H5 H 0 1 N N N -11.788 34.275 37.567 1.329 3.231 -0.554 H5 O2K 43 O2K H6 H6 H 0 1 N N N -13.531 32.914 33.360 2.484 -1.347 -1.060 H6 O2K 44 O2K H7 H7 H 0 1 N N N -15.423 32.378 30.915 3.117 -3.935 0.547 H7 O2K 45 O2K H8 H8 H 0 1 N N N -13.874 31.572 31.337 3.028 -3.706 -1.215 H8 O2K 46 O2K H9 H9 H 0 1 N N N -15.370 30.597 31.139 4.513 -4.350 -0.476 H9 O2K 47 O2K H10 H10 H 0 1 N N N -17.086 30.601 32.897 6.043 -2.889 0.712 H10 O2K 48 O2K H11 H11 H 0 1 N N N -20.246 32.137 39.008 10.466 0.416 -1.375 H11 O2K 49 O2K H12 H12 H 0 1 N N N -18.613 31.895 39.716 10.661 -1.341 -1.167 H12 O2K 50 O2K H13 H13 H 0 1 N N N -19.074 34.068 39.245 12.810 -0.158 -0.806 H13 O2K 51 O2K H14 H14 H 0 1 N N N -17.747 33.399 38.236 12.059 0.813 0.482 H14 O2K 52 O2K H15 H15 H 0 1 N N N -19.380 33.641 37.527 12.254 -0.944 0.691 H15 O2K 53 O2K H16 H16 H 0 1 N N N -16.057 32.183 36.723 5.578 1.320 0.206 H16 O2K 54 O2K H17 H17 H 0 1 N N N -8.372 37.465 37.114 -2.840 2.315 1.413 H17 O2K 55 O2K H18 H18 H 0 1 N N N -18.158 32.502 36.578 8.069 -0.687 -0.829 H18 O2K 56 O2K H19 H19 H 0 1 N N N -18.760 30.704 34.760 7.310 0.426 1.653 H19 O2K 57 O2K H20 H20 H 0 1 N N N -17.727 29.685 35.819 7.505 -1.331 1.862 H20 O2K 58 O2K H21 H21 H 0 1 N N N -14.028 33.182 37.012 3.622 1.974 -1.295 H21 O2K 59 O2K H22 H22 H 0 1 N N N -8.168 34.558 39.214 -1.341 2.236 2.913 H22 O2K 60 O2K H23 H23 H 0 1 N N N -7.615 35.639 37.890 -0.229 3.588 3.232 H23 O2K 61 O2K H24 H24 H 0 1 N N N -8.520 36.318 39.286 -1.748 3.874 2.350 H24 O2K 62 O2K H25 H25 H 0 1 N N N -7.884 37.210 34.880 -2.799 -0.797 -0.587 H25 O2K 63 O2K H26 H26 H 0 1 N N N -5.695 37.229 33.790 -3.501 -3.135 -0.313 H26 O2K 64 O2K H27 H27 H 0 1 N N N -4.461 41.611 33.074 -8.051 -3.132 0.458 H27 O2K 65 O2K H28 H28 H 0 1 N N N -3.764 45.041 32.638 -11.969 -0.807 0.982 H28 O2K 66 O2K H29 H29 H 0 1 N N N -3.411 43.510 33.506 -10.695 0.275 1.595 H29 O2K 67 O2K H30 H30 H 0 1 N N N -4.209 43.466 31.898 -11.000 0.161 -0.155 H30 O2K 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 O2K C14 C13 SING N N 1 O2K C O SING N N 2 O2K C13 C15 DOUB Y N 3 O2K C13 C12 SING Y N 4 O2K O C1 SING N N 5 O2K C15 C16 SING Y N 6 O2K C28 C1 DOUB Y N 7 O2K C28 C27 SING Y N 8 O2K N3 C27 DOUB Y N 9 O2K N3 C26 SING Y N 10 O2K C12 C11 DOUB Y N 11 O2K C1 C2 SING Y N 12 O2K C27 C4 SING Y N 13 O2K C26 C25 DOUB Y N 14 O2K C2 C3 DOUB Y N 15 O2K C4 C3 SING Y N 16 O2K C4 C5 DOUB Y N 17 O2K O2 C10 DOUB N N 18 O2K C25 C5 SING Y N 19 O2K C16 C17 SING N N 20 O2K C16 C21 DOUB Y N 21 O2K C5 O1 SING N N 22 O2K C11 C21 SING Y N 23 O2K C11 N1 SING N N 24 O2K C17 N2 SING N N 25 O2K C7 N DOUB Y N 26 O2K C7 C6 SING Y N 27 O2K O1 C6 SING N N 28 O2K C10 N1 SING N N 29 O2K C10 C9 SING N N 30 O2K N C8 SING Y N 31 O2K C6 C24 DOUB Y N 32 O2K C8 C9 SING N N 33 O2K C8 C22 DOUB Y N 34 O2K N2 C18 SING N N 35 O2K C24 C22 SING Y N 36 O2K C22 O4 SING N N 37 O2K C18 O3 DOUB N N 38 O2K C18 C19 SING N N 39 O2K O4 C23 SING N N 40 O2K C20 C19 SING N N 41 O2K C2 H1 SING N N 42 O2K C3 H2 SING N N 43 O2K C7 H3 SING N N 44 O2K C9 H4 SING N N 45 O2K C9 H5 SING N N 46 O2K C12 H6 SING N N 47 O2K C14 H7 SING N N 48 O2K C14 H8 SING N N 49 O2K C14 H9 SING N N 50 O2K C15 H10 SING N N 51 O2K C19 H11 SING N N 52 O2K C19 H12 SING N N 53 O2K C20 H13 SING N N 54 O2K C20 H14 SING N N 55 O2K C20 H15 SING N N 56 O2K C21 H16 SING N N 57 O2K C24 H17 SING N N 58 O2K N2 H18 SING N N 59 O2K C17 H19 SING N N 60 O2K C17 H20 SING N N 61 O2K N1 H21 SING N N 62 O2K C23 H22 SING N N 63 O2K C23 H23 SING N N 64 O2K C23 H24 SING N N 65 O2K C25 H25 SING N N 66 O2K C26 H26 SING N N 67 O2K C28 H27 SING N N 68 O2K C H28 SING N N 69 O2K C H29 SING N N 70 O2K C H30 SING N N 71 # # 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 O2K InChI InChI 1.03 "InChI=1S/C29H30N4O5/c1-5-28(34)32-16-19-10-18(2)11-20(12-19)33-29(35)15-25-27(37-4)14-22(17-31-25)38-26-8-9-30-24-13-21(36-3)6-7-23(24)26/h6-14,17H,5,15-16H2,1-4H3,(H,32,34)(H,33,35)" O2K InChIKey InChI 1.03 MXZGKLMWAXAYIG-UHFFFAOYSA-N O2K SMILES_CANONICAL CACTVS 3.385 "CCC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1" O2K SMILES CACTVS 3.385 "CCC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1" O2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)NCc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)OC)OC)C" O2K SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)NCc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)OC)OC)C" # _pdbx_chem_comp_identifier.comp_id O2K _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}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O2K "Create component" 2020-01-21 PDBE O2K "Initial release" 2020-05-27 RCSB ##