data_BW8 # _chem_comp.id BW8 _chem_comp.name "2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 F2 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-20 _chem_comp.pdbx_modified_date 2018-02-16 _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 488.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BW8 _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 6ES0 _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 BW8 C14 C1 C 0 1 Y N N 7.503 0.909 -0.659 -1.554 -2.148 0.409 C14 BW8 1 BW8 C16 C2 C 0 1 Y N N 7.326 3.293 -0.815 -3.953 -2.230 0.397 C16 BW8 2 BW8 C19 C3 C 0 1 N N N 7.741 -1.472 0.291 0.758 -1.626 0.652 C19 BW8 3 BW8 C24 C4 C 0 1 Y N N 8.368 -6.278 2.282 5.278 0.400 0.084 C24 BW8 4 BW8 C23 C5 C 0 1 Y N N 7.012 -6.041 2.142 5.430 -0.925 0.470 C23 BW8 5 BW8 C25 C6 C 0 1 Y N N 9.288 -5.297 1.955 4.015 0.984 0.090 C25 BW8 6 BW8 C26 C7 C 0 1 Y N N 8.843 -4.071 1.491 2.914 0.243 0.475 C26 BW8 7 BW8 C01 C8 C 0 1 N N N 14.631 8.623 -4.195 -6.271 4.502 1.935 C01 BW8 8 BW8 C03 C9 C 0 1 N N N 12.710 7.216 -3.439 -5.893 2.409 0.745 C03 BW8 9 BW8 C04 C10 C 0 1 Y N N 11.980 6.379 -2.392 -6.284 1.399 -0.266 C04 BW8 10 BW8 C05 C11 C 0 1 Y N N 10.754 5.837 -2.730 -5.494 0.271 -0.453 C05 BW8 11 BW8 C06 C12 C 0 1 Y N N 10.049 5.059 -1.831 -5.875 -0.670 -1.407 C06 BW8 12 BW8 C07 C13 C 0 1 Y N N 10.619 4.873 -0.581 -7.038 -0.438 -2.136 C07 BW8 13 BW8 C08 C14 C 0 1 Y N N 11.852 5.445 -0.300 -7.772 0.709 -1.892 C08 BW8 14 BW8 C11 C15 C 0 1 Y N N 8.401 3.316 -1.687 -3.954 -1.904 -0.952 C11 BW8 15 BW8 C12 C16 C 0 1 Y N N 9.015 2.128 -2.064 -2.754 -1.712 -1.621 C12 BW8 16 BW8 C13 C17 C 0 1 Y N N 8.571 0.920 -1.545 -1.557 -1.828 -0.941 C13 BW8 17 BW8 C15 C18 C 0 1 Y N N 6.885 2.087 -0.296 -2.756 -2.352 1.077 C15 BW8 18 BW8 C21 C19 C 0 1 Y N N 7.486 -3.834 1.342 3.068 -1.083 0.854 C21 BW8 19 BW8 C22 C20 C 0 1 Y N N 6.572 -4.817 1.679 4.329 -1.664 0.854 C22 BW8 20 BW8 C29 C21 C 0 1 N N N 9.841 -8.700 1.543 8.048 0.160 -0.236 C29 BW8 21 BW8 C30 C22 C 0 1 N N N 9.035 -8.579 0.249 9.342 0.826 -0.625 C30 BW8 22 BW8 F17 F1 F 0 1 N N N 5.834 2.041 0.578 -2.754 -2.669 2.391 F17 BW8 23 BW8 F27 F2 F 0 1 N N N 10.628 -5.529 2.090 3.866 2.275 -0.279 F27 BW8 24 BW8 N02 N1 N 0 1 N N N 13.989 7.839 -3.154 -6.658 3.503 0.936 N02 BW8 25 BW8 N09 N2 N 0 1 Y N N 12.499 6.175 -1.194 -7.389 1.577 -0.981 N09 BW8 26 BW8 N18 N3 N 0 1 N N N 6.969 -0.301 -0.068 -0.338 -2.271 1.098 N18 BW8 27 BW8 N20 N4 N 0 1 N N N 6.971 -2.558 0.875 1.950 -1.835 1.244 N20 BW8 28 BW8 O10 O1 O 0 1 N N N 8.803 4.547 -2.219 -5.131 -1.785 -1.621 O10 BW8 29 BW8 O31 O2 O 0 1 N N N 9.544 -8.027 -0.763 9.344 1.981 -0.981 O31 BW8 30 BW8 O32 O3 O 0 1 N N N 7.861 -9.029 0.191 10.493 0.137 -0.577 O32 BW8 31 BW8 O33 O4 O 0 1 N N N 8.911 -1.526 0.109 0.671 -0.857 -0.286 O33 BW8 32 BW8 O34 O5 O 0 1 N N N 12.218 7.355 -4.506 -4.883 2.252 1.402 O34 BW8 33 BW8 S28 S1 S 0 1 N N N 8.926 -7.896 2.891 6.683 1.343 -0.406 S28 BW8 34 BW8 H1 H1 H 0 1 N N N 6.832 4.213 -0.540 -4.887 -2.387 0.915 H1 BW8 35 BW8 H2 H2 H 0 1 N N N 6.299 -6.812 2.394 6.411 -1.378 0.470 H2 BW8 36 BW8 H3 H3 H 0 1 N N N 9.555 -3.297 1.245 1.933 0.696 0.480 H3 BW8 37 BW8 H4 H4 H 0 1 N N N 15.584 9.022 -3.819 -6.230 4.034 2.919 H4 BW8 38 BW8 H5 H5 H 0 1 N N N 14.821 7.984 -5.070 -5.291 4.907 1.684 H5 BW8 39 BW8 H6 H6 H 0 1 N N N 13.974 9.456 -4.485 -7.005 5.308 1.946 H6 BW8 40 BW8 H7 H7 H 0 1 N N N 10.341 6.024 -3.710 -4.597 0.126 0.132 H7 BW8 41 BW8 H8 H8 H 0 1 N N N 10.107 4.287 0.169 -7.364 -1.146 -2.884 H8 BW8 42 BW8 H9 H9 H 0 1 N N N 12.295 5.290 0.673 -8.675 0.893 -2.456 H9 BW8 43 BW8 H10 H10 H 0 1 N N N 9.839 2.145 -2.762 -2.756 -1.459 -2.671 H10 BW8 44 BW8 H11 H11 H 0 1 N N N 9.053 -0.004 -1.828 -0.623 -1.670 -1.461 H11 BW8 45 BW8 H12 H12 H 0 1 N N N 5.514 -4.626 1.580 4.447 -2.696 1.149 H12 BW8 46 BW8 H13 H13 H 0 1 N N N 9.994 -9.762 1.784 7.870 -0.696 -0.887 H13 BW8 47 BW8 H14 H14 H 0 1 N N N 10.817 -8.209 1.416 8.109 -0.177 0.799 H14 BW8 48 BW8 H15 H15 H 0 1 N N N 14.420 7.731 -2.258 -7.464 3.628 0.411 H15 BW8 49 BW8 H16 H16 H 0 1 N N N 5.985 -0.330 0.107 -0.287 -2.820 1.896 H16 BW8 50 BW8 H17 H17 H 0 1 N N N 5.986 -2.412 0.965 2.035 -2.504 1.941 H17 BW8 51 BW8 H18 H18 H 0 1 N N N 7.504 -8.874 -0.676 11.297 0.608 -0.836 H18 BW8 52 # 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 BW8 O34 C03 DOUB N N 1 BW8 C01 N02 SING N N 2 BW8 C03 N02 SING N N 3 BW8 C03 C04 SING N N 4 BW8 C05 C04 DOUB Y N 5 BW8 C05 C06 SING Y N 6 BW8 C04 N09 SING Y N 7 BW8 O10 C06 SING N N 8 BW8 O10 C11 SING N N 9 BW8 C12 C11 DOUB Y N 10 BW8 C12 C13 SING Y N 11 BW8 C06 C07 DOUB Y N 12 BW8 C11 C16 SING Y N 13 BW8 C13 C14 DOUB Y N 14 BW8 N09 C08 DOUB Y N 15 BW8 C16 C15 DOUB Y N 16 BW8 O31 C30 DOUB N N 17 BW8 C14 C15 SING Y N 18 BW8 C14 N18 SING N N 19 BW8 C07 C08 SING Y N 20 BW8 C15 F17 SING N N 21 BW8 N18 C19 SING N N 22 BW8 O33 C19 DOUB N N 23 BW8 O32 C30 SING N N 24 BW8 C30 C29 SING N N 25 BW8 C19 N20 SING N N 26 BW8 N20 C21 SING N N 27 BW8 C21 C26 DOUB Y N 28 BW8 C21 C22 SING Y N 29 BW8 C26 C25 SING Y N 30 BW8 C29 S28 SING N N 31 BW8 C22 C23 DOUB Y N 32 BW8 C25 F27 SING N N 33 BW8 C25 C24 DOUB Y N 34 BW8 C23 C24 SING Y N 35 BW8 C24 S28 SING N N 36 BW8 C16 H1 SING N N 37 BW8 C23 H2 SING N N 38 BW8 C26 H3 SING N N 39 BW8 C01 H4 SING N N 40 BW8 C01 H5 SING N N 41 BW8 C01 H6 SING N N 42 BW8 C05 H7 SING N N 43 BW8 C07 H8 SING N N 44 BW8 C08 H9 SING N N 45 BW8 C12 H10 SING N N 46 BW8 C13 H11 SING N N 47 BW8 C22 H12 SING N N 48 BW8 C29 H13 SING N N 49 BW8 C29 H14 SING N N 50 BW8 N02 H15 SING N N 51 BW8 N18 H16 SING N N 52 BW8 N20 H17 SING N N 53 BW8 O32 H18 SING N N 54 # 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 BW8 InChI InChI 1.03 "InChI=1S/C22H18F2N4O5S/c1-25-21(31)18-10-14(6-7-26-18)33-13-3-4-17(15(23)9-13)28-22(32)27-12-2-5-19(16(24)8-12)34-11-20(29)30/h2-10H,11H2,1H3,(H,25,31)(H,29,30)(H2,27,28,32)" BW8 InChIKey InChI 1.03 LUCVAGIVDZCQRA-UHFFFAOYSA-N BW8 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1" BW8 SMILES CACTVS 3.385 "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1" BW8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O" BW8 SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O" # 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 BW8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BW8 "Create component" 2017-10-20 RCSB BW8 "Initial release" 2018-02-21 RCSB #