data_FPU # _chem_comp.id FPU _chem_comp.name "1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 N4 O4" _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 456.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPU _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 3TUB _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 FPU C1 C1 C 0 1 N N N 18.139 -9.867 -6.541 6.398 3.077 -1.573 C1 FPU 1 FPU N1 N1 N 0 1 Y N N 19.866 -3.878 -4.963 4.938 -2.582 0.697 N1 FPU 2 FPU O1 O1 O 0 1 N N N 17.599 -8.879 -5.702 7.238 1.937 -1.383 O1 FPU 3 FPU C2 C2 C 0 1 Y N N 18.273 -7.699 -5.612 6.658 0.821 -0.866 C2 FPU 4 FPU N2 N2 N 0 1 Y N N 23.341 -4.642 -10.196 -1.014 0.646 0.130 N2 FPU 5 FPU O2 O2 O 0 1 N N N 16.359 -7.002 -4.305 8.752 -0.318 -0.973 O2 FPU 6 FPU C3 C3 C 0 1 Y N N 19.461 -7.389 -6.223 5.329 0.833 -0.556 C3 FPU 7 FPU N3 N3 N 0 1 N N N 25.389 -5.078 -11.350 -2.628 0.558 1.836 N3 FPU 8 FPU O3 O3 O 0 1 N N N 21.789 -6.592 -7.485 2.573 0.748 0.124 O3 FPU 9 FPU C4 C4 C 0 1 Y N N 20.020 -6.099 -6.027 4.729 -0.318 -0.023 C4 FPU 10 FPU N4 N4 N 0 1 N N N 26.384 -3.776 -13.043 -4.903 0.719 1.337 N4 FPU 11 FPU O4 O4 O 0 1 N N N 24.177 -3.406 -12.459 -3.357 0.697 -0.258 O4 FPU 12 FPU C5 C5 C 0 1 Y N N 21.214 -5.656 -6.672 3.356 -0.343 0.309 C5 FPU 13 FPU C6 C6 C 0 1 Y N N 21.715 -4.399 -6.449 2.836 -1.515 0.830 C6 FPU 14 FPU C7 C7 C 0 1 Y N N 20.976 -3.534 -5.596 3.663 -2.616 1.009 C7 FPU 15 FPU C8 C8 C 0 1 Y N N 19.392 -5.168 -5.178 5.507 -1.482 0.189 C8 FPU 16 FPU C9 C9 C 0 1 Y N N 18.172 -5.517 -4.535 6.873 -1.464 -0.140 C9 FPU 17 FPU C10 C10 C 0 1 Y N N 17.618 -6.742 -4.778 7.430 -0.331 -0.657 C10 FPU 18 FPU C11 C11 C 0 1 N N N 16.354 -7.785 -3.138 9.487 -1.520 -0.738 C11 FPU 19 FPU C12 C12 C 0 1 Y N N 22.693 -6.133 -8.410 1.293 0.700 0.582 C12 FPU 20 FPU C13 C13 C 0 1 Y N N 23.822 -6.930 -8.598 1.036 0.659 1.950 C13 FPU 21 FPU C14 C14 C 0 1 Y N N 24.714 -6.581 -9.595 -0.281 0.611 2.371 C14 FPU 22 FPU C15 C15 C 0 1 Y N N 24.447 -5.432 -10.374 -1.296 0.606 1.421 C15 FPU 23 FPU C16 C16 C 0 1 Y N N 22.476 -5.019 -9.232 0.230 0.692 -0.307 C16 FPU 24 FPU C17 C17 C 0 1 N N N 25.222 -4.015 -12.283 -3.620 0.659 0.928 C17 FPU 25 FPU C18 C18 C 0 1 N N R 26.284 -2.938 -14.205 -5.981 0.829 0.351 C18 FPU 26 FPU C19 C19 C 0 1 N N N 27.493 -2.136 -14.649 -7.107 1.823 0.643 C19 FPU 27 FPU C20 C20 C 0 1 N N S 26.300 -1.413 -14.052 -7.365 0.319 0.757 C20 FPU 28 FPU C21 C21 C 0 1 Y N N 25.336 -0.679 -14.886 -8.211 -0.325 -0.310 C21 FPU 29 FPU C22 C22 C 0 1 Y N N 25.446 -0.647 -16.273 -8.626 -1.636 -0.167 C22 FPU 30 FPU C23 C23 C 0 1 Y N N 24.470 -0.007 -17.028 -9.402 -2.227 -1.146 C23 FPU 31 FPU C24 C24 C 0 1 Y N N 23.389 0.600 -16.403 -9.763 -1.507 -2.270 C24 FPU 32 FPU C25 C25 C 0 1 Y N N 23.291 0.583 -15.016 -9.349 -0.196 -2.413 C25 FPU 33 FPU C26 C26 C 0 1 Y N N 24.259 -0.056 -14.256 -8.577 0.396 -1.431 C26 FPU 34 FPU H18 H18 H 0 1 N N N 25.607 -3.663 -14.681 -5.682 0.698 -0.689 H18 FPU 35 FPU H20 H20 H 0 1 N N N 26.208 -0.672 -13.244 -7.474 -0.098 1.759 H20 FPU 36 FPU H1 H1 H 0 1 N N N 17.497 -10.760 -6.518 5.590 2.822 -2.259 H1 FPU 37 FPU H1A H1A H 0 1 N N N 18.195 -9.483 -7.570 5.979 3.382 -0.615 H1A FPU 38 FPU H1B H1B H 0 1 N N N 19.148 -10.132 -6.193 6.985 3.895 -1.991 H1B FPU 39 FPU H3 H3 H 0 1 N N N 19.964 -8.116 -6.844 4.741 1.724 -0.720 H3 FPU 40 FPU H6 H6 H 0 1 N N N 22.639 -4.077 -6.906 1.791 -1.573 1.096 H6 FPU 41 FPU H7 H7 H 0 1 N N N 21.345 -2.529 -5.455 3.247 -3.526 1.416 H7 FPU 42 FPU H9 H9 H 0 1 N N N 17.690 -4.822 -3.863 7.479 -2.343 0.016 H9 FPU 43 FPU H11 H11 H 0 1 N N N 15.317 -7.955 -2.814 9.054 -2.332 -1.323 H11 FPU 44 FPU H11A H11A H 0 0 N N N 16.837 -8.752 -3.343 10.526 -1.375 -1.033 H11A FPU 45 FPU H11B H11B H 0 0 N N N 16.905 -7.261 -2.343 9.442 -1.773 0.322 H11B FPU 46 FPU H13 H13 H 0 1 N N N 23.995 -7.799 -7.980 1.845 0.663 2.665 H13 FPU 47 FPU H14 H14 H 0 1 N N N 25.598 -7.175 -9.775 -0.517 0.579 3.424 H14 FPU 48 FPU H16 H16 H 0 1 N N N 21.578 -4.437 -9.087 0.423 0.723 -1.369 H16 FPU 49 FPU HN3 HN3 H 0 1 N N N 26.236 -5.608 -11.394 -2.840 0.452 2.776 HN3 FPU 50 FPU HN4 HN4 H 0 1 N N N 27.259 -4.181 -12.779 -5.113 0.689 2.283 HN4 FPU 51 FPU H19 H19 H 0 1 N N N 28.541 -2.180 -14.317 -7.046 2.395 1.569 H19 FPU 52 FPU H19A H19A H 0 0 N N N 27.964 -2.042 -15.639 -7.549 2.346 -0.205 H19A FPU 53 FPU H22 H22 H 0 1 N N N 26.287 -1.118 -16.761 -8.343 -2.199 0.711 H22 FPU 54 FPU H23 H23 H 0 1 N N N 24.553 0.018 -18.105 -9.725 -3.251 -1.035 H23 FPU 55 FPU H24 H24 H 0 1 N N N 22.625 1.085 -16.993 -10.369 -1.969 -3.036 H24 FPU 56 FPU H25 H25 H 0 1 N N N 22.458 1.069 -14.529 -9.631 0.367 -3.291 H25 FPU 57 FPU H26 H26 H 0 1 N N N 24.179 -0.071 -13.179 -8.257 1.422 -1.541 H26 FPU 58 # 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 FPU C1 O1 SING N N 1 FPU C1 H1 SING N N 2 FPU C1 H1A SING N N 3 FPU C1 H1B SING N N 4 FPU N1 C7 DOUB Y N 5 FPU N1 C8 SING Y N 6 FPU O1 C2 SING N N 7 FPU C2 C3 DOUB Y N 8 FPU C2 C10 SING Y N 9 FPU N2 C15 DOUB Y N 10 FPU N2 C16 SING Y N 11 FPU O2 C10 SING N N 12 FPU O2 C11 SING N N 13 FPU C3 C4 SING Y N 14 FPU C3 H3 SING N N 15 FPU N3 C15 SING N N 16 FPU N3 C17 SING N N 17 FPU N3 HN3 SING N N 18 FPU O3 C5 SING N N 19 FPU O3 C12 SING N N 20 FPU C4 C5 SING Y N 21 FPU C4 C8 DOUB Y N 22 FPU N4 C17 SING N N 23 FPU N4 C18 SING N N 24 FPU N4 HN4 SING N N 25 FPU O4 C17 DOUB N N 26 FPU C5 C6 DOUB Y N 27 FPU C6 C7 SING Y N 28 FPU C6 H6 SING N N 29 FPU C7 H7 SING N N 30 FPU C8 C9 SING Y N 31 FPU C9 C10 DOUB Y N 32 FPU C9 H9 SING N N 33 FPU C11 H11 SING N N 34 FPU C11 H11A SING N N 35 FPU C11 H11B SING N N 36 FPU C12 C13 SING Y N 37 FPU C12 C16 DOUB Y N 38 FPU C13 C14 DOUB Y N 39 FPU C13 H13 SING N N 40 FPU C14 C15 SING Y N 41 FPU C14 H14 SING N N 42 FPU C16 H16 SING N N 43 FPU C18 C19 SING N N 44 FPU C18 C20 SING N N 45 FPU C18 H18 SING N N 46 FPU C19 C20 SING N N 47 FPU C19 H19 SING N N 48 FPU C19 H19A SING N N 49 FPU C20 C21 SING N N 50 FPU C20 H20 SING N N 51 FPU C21 C22 DOUB Y N 52 FPU C21 C26 SING Y N 53 FPU C22 C23 SING Y N 54 FPU C22 H22 SING N N 55 FPU C23 C24 DOUB Y N 56 FPU C23 H23 SING N N 57 FPU C24 C25 SING Y N 58 FPU C24 H24 SING N N 59 FPU C25 C26 DOUB Y N 60 FPU C25 H25 SING N N 61 FPU C26 H26 SING N N 62 # 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 FPU SMILES ACDLabs 12.01 "O=C(Nc3ncc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)NC5CC5c4ccccc4" FPU InChI InChI 1.03 "InChI=1S/C26H24N4O4/c1-32-23-13-19-20(14-24(23)33-2)27-11-10-22(19)34-17-8-9-25(28-15-17)30-26(31)29-21-12-18(21)16-6-4-3-5-7-16/h3-11,13-15,18,21H,12H2,1-2H3,(H2,28,29,30,31)/t18-,21+/m0/s1" FPU InChIKey InChI 1.03 MRWNNBQFJVSSHG-GHTZIAJQSA-N FPU SMILES_CANONICAL CACTVS 3.370 "COc1cc2nccc(Oc3ccc(NC(=O)N[C@@H]4C[C@H]4c5ccccc5)nc3)c2cc1OC" FPU SMILES CACTVS 3.370 "COc1cc2nccc(Oc3ccc(NC(=O)N[CH]4C[CH]4c5ccccc5)nc3)c2cc1OC" FPU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)N[C@@H]4C[C@H]4c5ccccc5" FPU SMILES "OpenEye OEToolkits" 1.7.2 "COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)NC4CC4c5ccccc5" # 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 FPU "SYSTEMATIC NAME" ACDLabs 12.01 "1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea" FPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FPU "Create component" 2011-10-05 RCSB FPU "Initial release" 2012-08-24 RCSB #