data_FPW # _chem_comp.id FPW _chem_comp.name "1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H24 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-05 _chem_comp.pdbx_modified_date 2012-08-24 _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 508.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPW _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 3TUC _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 FPW C1 C1 C 0 1 Y N N 22.555 -6.354 -7.834 -1.828 -0.329 -0.447 C1 FPW 1 FPW C2 C2 C 0 1 Y N N 23.908 -6.487 -7.531 -1.161 -0.500 0.756 C2 FPW 2 FPW N3 N3 N 0 1 Y N N 24.838 -6.130 -8.414 0.137 -0.283 0.845 N3 FPW 3 FPW C4 C4 C 0 1 Y N N 24.525 -5.596 -9.600 0.851 0.102 -0.201 C4 FPW 4 FPW C5 C5 C 0 1 Y N N 23.170 -5.448 -9.968 0.249 0.293 -1.440 C5 FPW 5 FPW C6 C6 C 0 1 Y N N 22.167 -5.832 -9.075 -1.110 0.076 -1.570 C6 FPW 6 FPW C7 C7 C 0 1 Y N N 19.744 -6.259 -5.526 -5.394 0.100 0.110 C7 FPW 7 FPW C8 C8 C 0 1 Y N N 19.048 -5.345 -4.696 -6.228 1.069 0.717 C8 FPW 8 FPW N9 N9 N 0 1 Y N N 19.506 -4.087 -4.556 -5.695 2.191 1.215 N9 FPW 9 FPW C10 C10 C 0 1 Y N N 20.562 -3.655 -5.215 -4.405 2.425 1.156 C10 FPW 10 FPW C11 C11 C 0 1 Y N N 21.319 -4.502 -6.016 -3.523 1.523 0.576 C11 FPW 11 FPW C12 C12 C 0 1 Y N N 20.936 -5.836 -6.171 -4.003 0.341 0.042 C12 FPW 12 FPW C13 C13 C 0 1 Y N N 18.115 -7.987 -5.071 -7.304 -1.271 -0.338 C13 FPW 13 FPW C14 C14 C 0 1 Y N N 17.403 -7.069 -4.265 -8.132 -0.318 0.273 C14 FPW 14 FPW C15 C15 C 0 1 Y N N 17.862 -5.777 -4.073 -7.612 0.834 0.788 C15 FPW 15 FPW C16 C16 C 0 1 Y N N 19.286 -7.590 -5.662 -5.956 -1.074 -0.416 C16 FPW 16 FPW O17 O17 O 0 1 N N N 21.621 -6.750 -6.933 -3.165 -0.559 -0.531 O17 FPW 17 FPW O18 O18 O 0 1 N N N 17.660 -9.283 -5.190 -7.848 -2.410 -0.843 O18 FPW 18 FPW O19 O19 O 0 1 N N N 16.259 -7.510 -3.654 -9.471 -0.537 0.339 O19 FPW 19 FPW C20 C20 C 0 1 N N N 18.214 -10.242 -6.121 -6.952 -3.342 -1.453 C20 FPW 20 FPW C21 C21 C 0 1 N N N 15.548 -6.663 -2.759 -10.262 0.470 0.974 C21 FPW 21 FPW N22 N22 N 0 1 N N N 25.580 -5.230 -10.453 2.221 0.318 -0.059 N22 FPW 22 FPW N23 N23 N 0 1 N N N 29.029 -4.460 -12.688 6.329 1.092 0.491 N23 FPW 23 FPW C24 C24 C 0 1 N N N 27.918 -4.762 -11.961 5.030 0.788 0.310 C24 FPW 24 FPW C25 C25 C 0 1 N N N 30.298 -5.176 -12.476 7.085 0.418 1.549 C25 FPW 25 FPW C26 C26 C 0 1 N N N 29.003 -3.469 -13.646 6.949 2.006 -0.292 C26 FPW 26 FPW C27 C27 C 0 1 N N N 26.717 -3.991 -12.194 4.290 1.437 -0.713 C27 FPW 27 FPW O28 O28 O 0 1 N N N 27.929 -5.682 -11.130 4.490 -0.041 1.021 O28 FPW 28 FPW C29 C29 C 0 1 Y N N 31.159 -4.507 -11.400 7.712 -0.837 0.998 C29 FPW 29 FPW C30 C30 C 0 1 N N N 27.886 -2.714 -13.905 6.284 2.648 -1.287 C30 FPW 30 FPW C31 C31 C 0 1 N N N 26.715 -2.960 -13.162 4.934 2.381 -1.512 C31 FPW 31 FPW C32 C32 C 0 1 N N N 25.509 -4.257 -11.407 2.871 1.119 -0.927 C32 FPW 32 FPW C33 C33 C 0 1 Y N N 30.609 -3.847 -10.298 8.976 -0.792 0.442 C33 FPW 33 FPW C34 C34 C 0 1 Y N N 32.546 -4.632 -11.480 7.024 -2.035 1.053 C34 FPW 34 FPW O35 O35 O 0 1 N N N 24.492 -3.571 -11.600 2.283 1.578 -1.888 O35 FPW 35 FPW C36 C36 C 0 1 Y N N 31.424 -3.295 -9.313 9.551 -1.943 -0.064 C36 FPW 36 FPW C37 C37 C 0 1 Y N N 33.369 -4.077 -10.504 7.598 -3.186 0.547 C37 FPW 37 FPW C38 C38 C 0 1 Y N N 32.803 -3.427 -9.404 8.861 -3.139 -0.014 C38 FPW 38 FPW H2 H2 H 0 1 N N N 24.205 -6.883 -6.571 -1.711 -0.813 1.631 H2 FPW 39 FPW H5 H5 H 0 1 N N N 22.911 -5.040 -10.934 0.836 0.608 -2.290 H5 FPW 40 FPW H6 H6 H 0 1 N N N 21.123 -5.730 -9.333 -1.604 0.217 -2.520 H6 FPW 41 FPW H10 H10 H 0 1 N N N 20.847 -2.617 -5.131 -4.019 3.345 1.571 H10 FPW 42 FPW H11 H11 H 0 1 N N N 22.200 -4.130 -6.517 -2.466 1.744 0.542 H11 FPW 43 FPW H15 H15 H 0 1 N N N 17.308 -5.098 -3.442 -8.262 1.563 1.249 H15 FPW 44 FPW H16 H16 H 0 1 N N N 19.864 -8.299 -6.236 -5.325 -1.817 -0.882 H16 FPW 45 FPW H20 H20 H 0 1 N N N 17.681 -11.199 -6.023 -6.445 -2.863 -2.291 H20 FPW 46 FPW H20A H20A H 0 0 N N N 18.101 -9.863 -7.148 -6.214 -3.669 -0.721 H20A FPW 47 FPW H20B H20B H 0 0 N N N 19.281 -10.392 -5.901 -7.514 -4.204 -1.813 H20B FPW 48 FPW H21 H21 H 0 1 N N N 14.665 -7.194 -2.375 -10.146 1.413 0.441 H21 FPW 49 FPW H21A H21A H 0 0 N N N 16.202 -6.385 -1.920 -11.311 0.171 0.958 H21A FPW 50 FPW H21B H21B H 0 0 N N N 15.227 -5.755 -3.291 -9.935 0.592 2.006 H21B FPW 51 FPW HN22 HN22 H 0 0 N N N 26.447 -5.719 -10.354 2.707 -0.107 0.665 HN22 FPW 52 FPW H25 H25 H 0 1 N N N 30.073 -6.205 -12.158 7.867 1.082 1.917 H25 FPW 53 FPW H25A H25A H 0 0 N N N 30.860 -5.184 -13.422 6.414 0.159 2.368 H25A FPW 54 FPW H26 H26 H 0 1 N N N 29.900 -3.278 -14.217 7.992 2.229 -0.123 H26 FPW 55 FPW H30 H30 H 0 1 N N N 27.905 -1.946 -14.664 6.799 3.373 -1.899 H30 FPW 56 FPW H31 H31 H 0 1 N N N 25.827 -2.369 -13.329 4.397 2.891 -2.298 H31 FPW 57 FPW H33 H33 H 0 1 N N N 29.536 -3.764 -10.209 9.516 0.143 0.402 H33 FPW 58 FPW H34 H34 H 0 1 N N N 32.987 -5.166 -12.309 6.038 -2.071 1.492 H34 FPW 59 FPW H36 H36 H 0 1 N N N 30.984 -2.766 -8.481 10.539 -1.907 -0.500 H36 FPW 60 FPW H37 H37 H 0 1 N N N 34.443 -4.149 -10.597 7.061 -4.122 0.591 H37 FPW 61 FPW H38 H38 H 0 1 N N N 33.437 -3.028 -8.626 9.309 -4.039 -0.409 H38 FPW 62 # 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 FPW C1 C2 DOUB Y N 1 FPW C1 C6 SING Y N 2 FPW C1 O17 SING N N 3 FPW C2 N3 SING Y N 4 FPW N3 C4 DOUB Y N 5 FPW C4 C5 SING Y N 6 FPW C4 N22 SING N N 7 FPW C5 C6 DOUB Y N 8 FPW C7 C8 DOUB Y N 9 FPW C7 C12 SING Y N 10 FPW C7 C16 SING Y N 11 FPW C8 N9 SING Y N 12 FPW C8 C15 SING Y N 13 FPW N9 C10 DOUB Y N 14 FPW C10 C11 SING Y N 15 FPW C11 C12 DOUB Y N 16 FPW C12 O17 SING N N 17 FPW C13 C14 SING Y N 18 FPW C13 C16 DOUB Y N 19 FPW C13 O18 SING N N 20 FPW C14 C15 DOUB Y N 21 FPW C14 O19 SING N N 22 FPW O18 C20 SING N N 23 FPW O19 C21 SING N N 24 FPW N22 C32 SING N N 25 FPW N23 C24 SING N N 26 FPW N23 C25 SING N N 27 FPW N23 C26 SING N N 28 FPW C24 C27 SING N N 29 FPW C24 O28 DOUB N N 30 FPW C25 C29 SING N N 31 FPW C26 C30 DOUB N N 32 FPW C27 C31 DOUB N N 33 FPW C27 C32 SING N N 34 FPW C29 C33 DOUB Y N 35 FPW C29 C34 SING Y N 36 FPW C30 C31 SING N N 37 FPW C32 O35 DOUB N N 38 FPW C33 C36 SING Y N 39 FPW C34 C37 DOUB Y N 40 FPW C36 C38 DOUB Y N 41 FPW C37 C38 SING Y N 42 FPW C2 H2 SING N N 43 FPW C5 H5 SING N N 44 FPW C6 H6 SING N N 45 FPW C10 H10 SING N N 46 FPW C11 H11 SING N N 47 FPW C15 H15 SING N N 48 FPW C16 H16 SING N N 49 FPW C20 H20 SING N N 50 FPW C20 H20A SING N N 51 FPW C20 H20B SING N N 52 FPW C21 H21 SING N N 53 FPW C21 H21A SING N N 54 FPW C21 H21B SING N N 55 FPW N22 HN22 SING N N 56 FPW C25 H25 SING N N 57 FPW C25 H25A SING N N 58 FPW C26 H26 SING N N 59 FPW C30 H30 SING N N 60 FPW C31 H31 SING N N 61 FPW C33 H33 SING N N 62 FPW C34 H34 SING N N 63 FPW C36 H36 SING N N 64 FPW C37 H37 SING N N 65 FPW C38 H38 SING N N 66 # 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 FPW SMILES ACDLabs 12.01 "O=C(C1=CC=CN(C1=O)Cc2ccccc2)Nc5ncc(Oc3c4cc(OC)c(OC)cc4ncc3)cc5" FPW InChI InChI 1.03 "InChI=1S/C29H24N4O5/c1-36-25-15-22-23(16-26(25)37-2)30-13-12-24(22)38-20-10-11-27(31-17-20)32-28(34)21-9-6-14-33(29(21)35)18-19-7-4-3-5-8-19/h3-17H,18H2,1-2H3,(H,31,32,34)" FPW InChIKey InChI 1.03 MIRAJAFOEINWJO-UHFFFAOYSA-N FPW SMILES_CANONICAL CACTVS 3.370 "COc1cc2nccc(Oc3ccc(NC(=O)C4=CC=CN(Cc5ccccc5)C4=O)nc3)c2cc1OC" FPW SMILES CACTVS 3.370 "COc1cc2nccc(Oc3ccc(NC(=O)C4=CC=CN(Cc5ccccc5)C4=O)nc3)c2cc1OC" FPW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)C4=CC=CN(C4=O)Cc5ccccc5" FPW SMILES "OpenEye OEToolkits" 1.7.2 "COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)C4=CC=CN(C4=O)Cc5ccccc5" # 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 FPW "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide" FPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-yl]-2-oxidanylidene-1-(phenylmethyl)pyridine-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 FPW "Create component" 2011-10-05 RCSB FPW "Initial release" 2012-08-24 RCSB #