data_00J # _chem_comp.id 00J _chem_comp.name "N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-YL]OXY}-1-BENZOFURAN-3-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PF-00337210 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 461.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 00J _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 2XIR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 00J O30 O30 O 0 1 N N N 24.139 22.726 35.436 -8.442 -0.202 1.371 O30 00J 1 00J C26 C26 C 0 1 N N N 24.911 22.583 36.360 -7.862 -0.265 0.303 C26 00J 2 00J N28 N28 N 0 1 N N N 26.146 22.149 36.135 -8.285 -1.127 -0.643 N28 00J 3 00J C2 C2 C 0 1 N N N 26.699 21.798 34.834 -9.442 -1.987 -0.387 C2 00J 4 00J C25 C25 C 0 1 Y N N 24.462 22.914 37.744 -6.703 0.603 0.043 C25 00J 5 00J C21 C21 C 0 1 Y N N 23.167 23.359 38.025 -5.284 0.304 0.323 C21 00J 6 00J C6 C6 C 0 1 Y N N 22.035 23.598 37.259 -4.613 -0.784 0.873 C6 00J 7 00J C24 C24 C 0 1 Y N N 23.165 23.561 39.396 -4.574 1.436 -0.101 C24 00J 8 00J O31 O31 O 0 1 Y N N 24.412 23.266 40.004 -5.468 2.322 -0.585 O31 00J 9 00J C17 C17 C 0 1 Y N N 25.244 22.858 39.005 -6.716 1.845 -0.511 C17 00J 10 00J C1 C1 C 0 1 N N N 26.643 22.477 39.381 -7.951 2.576 -0.971 C1 00J 11 00J C10 C10 C 0 1 Y N N 22.036 24.012 40.055 -3.191 1.461 0.033 C10 00J 12 00J C19 C19 C 0 1 Y N N 20.891 24.250 39.292 -2.531 0.375 0.581 C19 00J 13 00J C4 C4 C 0 1 Y N N 20.888 24.048 37.909 -3.242 -0.746 1.000 C4 00J 14 00J O34 O34 O 0 1 N N N 19.757 24.707 39.902 -1.179 0.404 0.711 O34 00J 15 00J C22 C22 C 0 1 Y N N 19.598 26.057 40.119 -0.448 -0.442 -0.057 C22 00J 16 00J C7 C7 C 0 1 Y N N 20.652 26.958 39.953 -1.048 -1.217 -1.034 C7 00J 17 00J C20 C20 C 0 1 Y N N 18.357 26.549 40.509 0.951 -0.555 0.113 C20 00J 18 00J C5 C5 C 0 1 Y N N 17.285 25.675 40.675 1.629 0.202 1.080 C5 00J 19 00J C23 C23 C 0 1 Y N N 18.204 27.921 40.734 1.670 -1.452 -0.713 C23 00J 20 00J N27 N27 N 0 1 Y N N 19.249 28.769 40.568 1.024 -2.175 -1.636 N27 00J 21 00J C8 C8 C 0 1 Y N N 20.452 28.317 40.185 -0.273 -2.074 -1.805 C8 00J 22 00J C9 C9 C 0 1 Y N N 16.962 28.419 41.123 3.060 -1.568 -0.549 C9 00J 23 00J C18 C18 C 0 1 Y N N 15.886 27.544 41.292 3.697 -0.812 0.408 C18 00J 24 00J C3 C3 C 0 1 Y N N 16.049 26.178 41.067 2.976 0.070 1.220 C3 00J 25 00J O33 O33 O 0 1 N N N 14.654 28.007 41.680 5.041 -0.924 0.568 O33 00J 26 00J C16 C16 C 0 1 N N N 14.480 29.338 42.165 5.645 -0.113 1.577 C16 00J 27 00J C15 C15 C 0 1 N N N 13.226 29.410 43.035 7.152 -0.375 1.608 C15 00J 28 00J N29 N29 N 0 1 N N N 12.028 29.018 42.275 7.752 0.069 0.343 N29 00J 29 00J C11 C11 C 0 1 N N N 11.569 30.146 41.438 9.149 -0.378 0.236 C11 00J 30 00J C12 C12 C 0 1 N N N 10.979 28.613 43.230 7.660 1.529 0.200 C12 00J 31 00J C14 C14 C 0 1 N N N 9.691 28.270 42.482 8.242 1.941 -1.155 C14 00J 32 00J O32 O32 O 0 1 N N N 9.293 29.384 41.675 9.589 1.472 -1.253 O32 00J 33 00J C13 C13 C 0 1 N N N 10.282 29.760 40.711 9.715 0.053 -1.119 C13 00J 34 00J H28 H28 H 0 1 N N N 26.748 22.055 36.928 -7.822 -1.177 -1.495 H28 00J 35 00J H21C H21C H 0 0 N N N 25.884 21.710 34.100 -10.317 -1.369 -0.184 H21C 00J 36 00J H22C H22C H 0 0 N N N 27.400 22.581 34.510 -9.632 -2.611 -1.260 H22C 00J 37 00J H23C H23C H 0 0 N N N 27.231 20.838 34.909 -9.239 -2.622 0.476 H23C 00J 38 00J H6 H6 H 0 1 N N N 22.043 23.440 36.191 -5.164 -1.653 1.199 H6 00J 39 00J H4 H4 H 0 1 N N N 19.990 24.242 37.340 -2.717 -1.588 1.427 H4 00J 40 00J H10 H10 H 0 1 N N N 22.040 24.174 41.123 -2.632 2.326 -0.290 H10 00J 41 00J H11C H11C H 0 0 N N N 27.255 22.384 38.472 -8.351 3.167 -0.147 H11C 00J 42 00J H12C H12C H 0 0 N N N 27.071 23.252 40.033 -7.696 3.234 -1.801 H12C 00J 43 00J H13C H13C H 0 0 N N N 26.630 21.515 39.914 -8.701 1.854 -1.296 H13C 00J 44 00J H7 H7 H 0 1 N N N 21.623 26.601 39.644 -2.114 -1.155 -1.196 H7 00J 45 00J H8 H8 H 0 1 N N N 21.270 29.010 40.056 -0.752 -2.674 -2.565 H8 00J 46 00J H5 H5 H 0 1 N N N 17.412 24.617 40.501 1.084 0.887 1.712 H5 00J 47 00J H3 H3 H 0 1 N N N 15.212 25.508 41.198 3.495 0.654 1.965 H3 00J 48 00J H9 H9 H 0 1 N N N 16.832 29.478 41.293 3.625 -2.247 -1.169 H9 00J 49 00J H161 H161 H 0 0 N N N 15.357 29.626 42.764 5.463 0.938 1.356 H161 00J 50 00J H162 H162 H 0 0 N N N 14.372 30.025 41.313 5.214 -0.360 2.548 H162 00J 51 00J H151 H151 H 0 0 N N N 13.345 28.727 43.889 7.600 0.175 2.435 H151 00J 52 00J H152 H152 H 0 0 N N N 13.098 30.447 43.378 7.333 -1.442 1.741 H152 00J 53 00J H111 H111 H 0 0 N N N 11.379 31.021 42.077 9.737 0.071 1.037 H111 00J 54 00J H112 H112 H 0 0 N N N 12.346 30.389 40.698 9.191 -1.464 0.319 H112 00J 55 00J H121 H121 H 0 0 N N N 11.320 27.730 43.790 6.616 1.835 0.256 H121 00J 56 00J H122 H122 H 0 0 N N N 10.782 29.444 43.923 8.224 2.009 1.000 H122 00J 57 00J H131 H131 H 0 0 N N N 9.918 30.617 40.125 10.767 -0.226 -1.179 H131 00J 58 00J H132 H132 H 0 0 N N N 10.479 28.916 40.034 9.161 -0.439 -1.918 H132 00J 59 00J H141 H141 H 0 0 N N N 9.864 27.395 41.838 7.645 1.505 -1.955 H141 00J 60 00J H142 H142 H 0 0 N N N 8.896 28.042 43.208 8.228 3.028 -1.241 H142 00J 61 # # 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 00J O30 C26 DOUB N N 1 00J C26 N28 SING N N 2 00J C26 C25 SING N N 3 00J N28 C2 SING N N 4 00J C25 C21 SING Y N 5 00J C25 C17 DOUB Y N 6 00J C21 C6 SING Y N 7 00J C21 C24 DOUB Y N 8 00J C6 C4 DOUB Y N 9 00J C24 O31 SING Y N 10 00J C24 C10 SING Y N 11 00J O31 C17 SING Y N 12 00J C17 C1 SING N N 13 00J C10 C19 DOUB Y N 14 00J C19 C4 SING Y N 15 00J C19 O34 SING N N 16 00J O34 C22 SING N N 17 00J C22 C7 DOUB Y N 18 00J C22 C20 SING Y N 19 00J C7 C8 SING Y N 20 00J C20 C5 SING Y N 21 00J C20 C23 DOUB Y N 22 00J C5 C3 DOUB Y N 23 00J C23 N27 SING Y N 24 00J C23 C9 SING Y N 25 00J N27 C8 DOUB Y N 26 00J C9 C18 DOUB Y N 27 00J C18 C3 SING Y N 28 00J C18 O33 SING N N 29 00J O33 C16 SING N N 30 00J C16 C15 SING N N 31 00J C15 N29 SING N N 32 00J N29 C11 SING N N 33 00J N29 C12 SING N N 34 00J C11 C13 SING N N 35 00J C12 C14 SING N N 36 00J C14 O32 SING N N 37 00J O32 C13 SING N N 38 00J N28 H28 SING N N 39 00J C2 H21C SING N N 40 00J C2 H22C SING N N 41 00J C2 H23C SING N N 42 00J C6 H6 SING N N 43 00J C4 H4 SING N N 44 00J C10 H10 SING N N 45 00J C1 H11C SING N N 46 00J C1 H12C SING N N 47 00J C1 H13C SING N N 48 00J C7 H7 SING N N 49 00J C8 H8 SING N N 50 00J C5 H5 SING N N 51 00J C3 H3 SING N N 52 00J C9 H9 SING N N 53 00J C16 H161 SING N N 54 00J C16 H162 SING N N 55 00J C15 H151 SING N N 56 00J C15 H152 SING N N 57 00J C11 H111 SING N N 58 00J C11 H112 SING N N 59 00J C12 H121 SING N N 60 00J C12 H122 SING N N 61 00J C13 H131 SING N N 62 00J C13 H132 SING N N 63 00J C14 H141 SING N N 64 00J C14 H142 SING N N 65 # # 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 00J SMILES ACDLabs 10.04 "O=C(NC)c4c5ccc(Oc3ccnc2cc(OCCN1CCOCC1)ccc23)cc5oc4C" 00J SMILES_CANONICAL CACTVS 3.352 "CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12" 00J SMILES CACTVS 3.352 "CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12" 00J SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1c(c2ccc(cc2o1)Oc3ccnc4c3ccc(c4)OCCN5CCOCC5)C(=O)NC" 00J SMILES "OpenEye OEToolkits" 1.6.1 "Cc1c(c2ccc(cc2o1)Oc3ccnc4c3ccc(c4)OCCN5CCOCC5)C(=O)NC" 00J InChI InChI 1.03 "InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)" 00J InChIKey InChI 1.03 LGXVKMDGSIWEHL-UHFFFAOYSA-N # # 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 00J "SYSTEMATIC NAME" ACDLabs 10.04 "N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide" 00J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-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 00J "Create component" 2010-06-30 EBI 00J "Modify aromatic_flag" 2011-06-04 RCSB 00J "Modify descriptor" 2011-06-04 RCSB 00J "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 00J _pdbx_chem_comp_synonyms.name PF-00337210 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##