data_B6E # _chem_comp.id B6E _chem_comp.name "~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H17 F4 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-19 _chem_comp.pdbx_modified_date 2017-10-27 _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 539.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6E _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 6EIM _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 B6E C1 C1 C 0 1 Y N N 27.084 7.005 37.954 10.616 -1.643 0.034 C1 B6E 1 B6E C2 C2 C 0 1 Y N N 25.841 7.461 38.214 9.334 -1.687 -0.435 C2 B6E 2 B6E C3 C3 C 0 1 N N N 24.723 7.799 37.316 8.285 -0.698 -0.169 C3 B6E 3 B6E C4 C4 C 0 1 Y N N 22.438 8.592 37.257 6.066 0.072 -0.444 C4 B6E 4 B6E C5 C5 C 0 1 Y N N 21.071 9.064 35.653 4.133 1.081 -0.458 C5 B6E 5 B6E C6 C6 C 0 1 Y N N 20.420 9.256 34.439 2.812 1.500 -0.638 C6 B6E 6 B6E C7 C7 C 0 1 Y N N 19.163 9.845 34.461 2.376 2.668 -0.044 C7 B6E 7 B6E F1 F1 F 0 1 N N N 9.576 4.605 34.827 -7.600 -0.041 -2.995 F1 B6E 8 B6E C8 C8 C 0 1 Y N N 18.551 10.232 35.649 3.245 3.429 0.733 C8 B6E 9 B6E C9 C9 C 0 1 Y N N 19.193 10.033 36.856 4.551 3.026 0.918 C9 B6E 10 B6E C10 C10 C 0 1 Y N N 20.448 9.441 36.839 5.005 1.858 0.323 C10 B6E 11 B6E O1 O1 O 0 1 N N N 12.577 7.500 33.270 -4.241 0.306 0.177 O1 B6E 12 B6E C11 C11 C 0 1 Y N N 17.211 9.859 33.027 0.101 2.313 0.313 C11 B6E 13 B6E C12 C12 C 0 1 Y N N 16.646 10.546 31.968 -1.227 2.624 0.059 C12 B6E 14 B6E C13 C13 C 0 1 Y N N 15.319 10.343 31.645 -2.234 1.848 0.599 C13 B6E 15 B6E C14 C14 C 0 1 Y N N 14.546 9.453 32.377 -1.917 0.756 1.396 C14 B6E 16 B6E C15 C15 C 0 1 Y N N 15.118 8.769 33.444 -0.588 0.445 1.650 C15 B6E 17 B6E F2 F2 F 0 1 N N N 8.048 5.969 35.352 -9.596 0.135 -1.898 F2 B6E 18 B6E C16 C16 C 0 1 Y N N 16.446 8.972 33.771 0.418 1.219 1.105 C16 B6E 19 B6E O2 O2 O 0 1 N N N 24.841 7.713 36.095 8.525 0.271 0.528 O2 B6E 20 B6E C17 C17 C 0 1 N N N 12.343 8.293 32.365 -4.071 -0.247 1.246 C17 B6E 21 B6E C18 C18 C 0 1 Y N N 10.099 7.426 31.799 -6.157 -1.361 0.974 C18 B6E 22 B6E C19 C19 C 0 1 Y N N 9.867 6.711 32.970 -6.602 -0.456 0.021 C19 B6E 23 B6E C20 C20 C 0 1 Y N N 8.719 5.938 33.105 -7.725 -0.742 -0.731 C20 B6E 24 B6E O3 O3 O 0 1 Y N N 25.680 7.640 39.560 9.202 -2.800 -1.185 O3 B6E 25 B6E C21 C21 C 0 1 Y N N 7.801 5.874 32.062 -8.408 -1.928 -0.535 C21 B6E 26 B6E C22 C22 C 0 1 Y N N 8.008 6.597 30.902 -7.969 -2.833 0.414 C22 B6E 27 B6E C23 C23 C 0 1 Y N N 9.141 7.364 30.803 -6.845 -2.554 1.170 C23 B6E 28 B6E C24 C24 C 0 1 N N N 8.481 5.187 34.371 -8.208 0.241 -1.767 C24 B6E 29 B6E C25 C25 C 0 1 Y N N 26.875 7.278 40.135 10.365 -3.464 -1.205 C25 B6E 30 B6E F3 F3 F 0 1 N N N 7.586 4.228 34.235 -7.874 1.539 -1.368 F3 B6E 31 B6E N N1 N 0 1 N N N 23.574 8.225 37.928 7.055 -0.862 -0.695 N B6E 32 B6E C C26 C 0 1 Y N N 27.743 6.891 39.207 11.267 -2.783 -0.464 C B6E 33 B6E O O4 O 0 1 N N N 18.570 10.085 33.228 1.092 3.077 -0.219 O B6E 34 B6E F F4 F 0 1 N N N 9.377 8.057 29.669 -6.416 -3.438 2.097 F B6E 35 B6E N1 N2 N 0 1 Y N N 22.330 8.534 35.941 4.840 0.008 -0.899 N1 B6E 36 B6E N2 N3 N 0 1 Y N N 21.327 9.103 37.841 6.221 1.192 0.319 N2 B6E 37 B6E N3 N4 N 0 1 N N N 13.227 9.236 31.925 -2.938 -0.032 1.944 N3 B6E 38 B6E N4 N5 N 0 1 N N N 11.235 8.226 31.573 -5.015 -1.076 1.734 N4 B6E 39 B6E H2 H1 H 0 1 N N N 27.497 6.772 36.984 11.047 -0.878 0.662 H2 B6E 40 B6E H4 H2 H 0 1 N N N 20.878 8.956 33.508 2.135 0.912 -1.240 H4 B6E 41 B6E H5 H3 H 0 1 N N N 17.573 10.689 35.628 2.895 4.342 1.192 H5 B6E 42 B6E H6 H4 H 0 1 N N N 18.731 10.330 37.786 5.220 3.621 1.521 H6 B6E 43 B6E H7 H5 H 0 1 N N N 17.242 11.240 31.394 -1.474 3.473 -0.561 H7 B6E 44 B6E H8 H6 H 0 1 N N N 14.880 10.880 30.817 -3.268 2.090 0.401 H8 B6E 45 B6E H9 H7 H 0 1 N N N 14.522 8.076 34.020 -0.341 -0.404 2.270 H9 B6E 46 B6E H10 H8 H 0 1 N N N 16.886 8.442 34.603 1.452 0.974 1.299 H10 B6E 47 B6E H13 H9 H 0 1 N N N 10.582 6.757 33.778 -6.070 0.471 -0.133 H13 B6E 48 B6E H14 H10 H 0 1 N N N 6.921 5.256 32.159 -9.286 -2.148 -1.124 H14 B6E 49 B6E H15 H11 H 0 1 N N N 7.294 6.559 30.092 -8.504 -3.759 0.566 H15 B6E 50 B6E H16 H12 H 0 1 N N N 27.080 7.305 41.195 10.552 -4.390 -1.728 H16 B6E 51 B6E H3 H13 H 0 1 N N N 23.564 8.271 38.927 6.864 -1.634 -1.250 H3 B6E 52 B6E H1 H14 H 0 1 N N N 28.756 6.554 39.373 12.295 -3.062 -0.288 H1 B6E 53 B6E H H16 H 0 1 N N N 21.174 9.214 38.823 7.031 1.471 0.774 H B6E 54 B6E H11 H17 H 0 1 N N N 12.902 9.842 31.199 -2.830 -0.421 2.825 H11 B6E 55 B6E H12 H18 H 0 1 N N N 11.229 8.800 30.754 -4.904 -1.475 2.611 H12 B6E 56 # 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 B6E F C23 SING N N 1 B6E C23 C22 DOUB Y N 2 B6E C23 C18 SING Y N 3 B6E C22 C21 SING Y N 4 B6E N4 C18 SING N N 5 B6E N4 C17 SING N N 6 B6E C13 C12 DOUB Y N 7 B6E C13 C14 SING Y N 8 B6E C18 C19 DOUB Y N 9 B6E N3 C17 SING N N 10 B6E N3 C14 SING N N 11 B6E C12 C11 SING Y N 12 B6E C21 C20 DOUB Y N 13 B6E C17 O1 DOUB N N 14 B6E C14 C15 DOUB Y N 15 B6E C19 C20 SING Y N 16 B6E C11 O SING N N 17 B6E C11 C16 DOUB Y N 18 B6E C20 C24 SING N N 19 B6E O C7 SING N N 20 B6E C15 C16 SING Y N 21 B6E F3 C24 SING N N 22 B6E C24 F1 SING N N 23 B6E C24 F2 SING N N 24 B6E C6 C7 DOUB Y N 25 B6E C6 C5 SING Y N 26 B6E C7 C8 SING Y N 27 B6E C8 C9 DOUB Y N 28 B6E C5 N1 SING Y N 29 B6E C5 C10 DOUB Y N 30 B6E N1 C4 DOUB Y N 31 B6E O2 C3 DOUB N N 32 B6E C10 C9 SING Y N 33 B6E C10 N2 SING Y N 34 B6E C4 N2 SING Y N 35 B6E C4 N SING N N 36 B6E C3 N SING N N 37 B6E C3 C2 SING N N 38 B6E C1 C2 DOUB Y N 39 B6E C1 C SING Y N 40 B6E C2 O3 SING Y N 41 B6E C C25 DOUB Y N 42 B6E O3 C25 SING Y N 43 B6E C1 H2 SING N N 44 B6E C6 H4 SING N N 45 B6E C8 H5 SING N N 46 B6E C9 H6 SING N N 47 B6E C12 H7 SING N N 48 B6E C13 H8 SING N N 49 B6E C15 H9 SING N N 50 B6E C16 H10 SING N N 51 B6E C19 H13 SING N N 52 B6E C21 H14 SING N N 53 B6E C22 H15 SING N N 54 B6E C25 H16 SING N N 55 B6E N H3 SING N N 56 B6E C H1 SING N N 57 B6E N2 H SING N N 58 B6E N3 H11 SING N N 59 B6E N4 H12 SING N N 60 # 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 B6E InChI InChI 1.03 "InChI=1S/C26H17F4N5O4/c27-18-9-3-14(26(28,29)30)12-20(18)34-25(37)31-15-4-6-16(7-5-15)39-17-8-10-19-21(13-17)33-24(32-19)35-23(36)22-2-1-11-38-22/h1-13H,(H2,31,34,37)(H2,32,33,35,36)" B6E InChIKey InChI 1.03 ODKIFGJQIHHLAP-UHFFFAOYSA-N B6E SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1NC(=O)Nc2ccc(Oc3ccc4[nH]c(NC(=O)c5occc5)nc4c3)cc2)C(F)(F)F" B6E SMILES CACTVS 3.385 "Fc1ccc(cc1NC(=O)Nc2ccc(Oc3ccc4[nH]c(NC(=O)c5occc5)nc4c3)cc2)C(F)(F)F" B6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C(=O)Nc2[nH]c3ccc(cc3n2)Oc4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F" B6E SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C(=O)Nc2[nH]c3ccc(cc3n2)Oc4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F" # 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 B6E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-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 B6E "Create component" 2017-09-19 EBI B6E "Initial release" 2017-11-01 RCSB #