data_NU8 # _chem_comp.id NU8 _chem_comp.name "2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 F3 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 2019-12-13 _chem_comp.pdbx_modified_date 2019-12-27 _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 480.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NU8 _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 6TPN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NU8 N1 N1 N 0 1 Y N N 97.663 224.946 1.439 -3.130 -1.869 0.911 N1 NU8 1 NU8 N3 N2 N 0 1 N N N 95.304 224.865 1.478 -1.205 -0.502 0.925 N3 NU8 2 NU8 C4 C1 C 0 1 Y N N 96.541 224.880 2.149 -1.852 -1.682 0.609 C4 NU8 3 NU8 C5 C2 C 0 1 N N N 94.196 225.461 1.921 0.045 -0.120 0.716 C5 NU8 4 NU8 C6 C3 C 0 1 Y N N 96.518 224.796 3.535 -1.161 -2.710 -0.040 C6 NU8 5 NU8 C7 C4 C 0 1 Y N N 90.742 227.504 4.947 4.864 0.535 -0.482 C7 NU8 6 NU8 C8 C5 C 0 1 Y N N 90.628 226.165 4.470 4.123 1.077 0.566 C8 NU8 7 NU8 C10 C6 C 0 1 Y N N 92.942 226.242 3.792 2.320 -0.356 -0.066 C10 NU8 8 NU8 C13 C7 C 0 1 Y N N 97.193 220.476 -0.280 -3.922 2.997 -1.306 C13 NU8 9 NU8 C15 C8 C 0 1 Y N N 95.276 221.771 0.438 -2.078 2.533 0.154 C15 NU8 10 NU8 C17 C9 C 0 1 Y N N 97.192 222.845 -0.500 -3.941 1.027 0.060 C17 NU8 11 NU8 C20 C10 C 0 1 N N N 89.373 224.170 4.079 3.836 2.539 2.420 C20 NU8 12 NU8 C1 C11 C 0 1 Y N N 97.721 224.797 4.215 -1.770 -3.888 -0.367 C1 NU8 13 NU8 C11 C12 C 0 1 Y N N 92.990 227.572 4.273 3.117 -0.843 -1.091 C11 NU8 14 NU8 C12 C13 C 0 1 N N N 95.306 224.339 0.143 -2.042 0.491 1.604 C12 NU8 15 NU8 C14 C14 C 0 1 Y N N 95.917 220.545 0.275 -2.686 3.345 -0.788 C14 NU8 16 NU8 C16 C15 C 0 1 Y N N 95.928 222.948 0.040 -2.705 1.374 0.578 C16 NU8 17 NU8 C18 C16 C 0 1 Y N N 97.824 221.633 -0.662 -4.549 1.838 -0.881 C18 NU8 18 NU8 C19 C17 C 0 1 N N N 89.806 229.530 6.026 6.841 0.375 -1.792 C19 NU8 19 NU8 C2 C18 C 0 1 Y N N 98.888 224.880 3.486 -3.114 -4.034 -0.028 C2 NU8 20 NU8 C3 C19 C 0 1 Y N N 98.807 224.954 2.108 -3.754 -2.991 0.614 C3 NU8 21 NU8 C9 C20 C 0 1 Y N N 91.742 225.551 3.898 2.829 0.626 0.781 C9 NU8 22 NU8 F1 F1 F 0 1 N N N 97.848 219.318 -0.459 -4.519 3.792 -2.221 F1 NU8 23 NU8 F2 F2 F 0 1 N N N 94.048 221.813 0.962 -0.872 2.872 0.660 F2 NU8 24 NU8 F3 F3 F 0 1 N N N 97.814 223.933 -0.881 -4.552 -0.105 0.474 F3 NU8 25 NU8 N2 N3 N 0 1 Y N N 91.916 228.200 4.840 4.345 -0.392 -1.267 N2 NU8 26 NU8 N4 N4 N 0 1 N N N 94.073 225.580 3.334 1.018 -0.842 0.113 N4 NU8 27 NU8 O1 O1 O 0 1 N N N 93.336 225.900 1.216 0.349 0.992 1.104 O1 NU8 28 NU8 O2 O2 O 0 1 N N N 95.053 225.403 5.607 0.630 -2.338 -1.820 O2 NU8 29 NU8 O3 O3 O 0 1 N N N 94.467 223.388 4.239 1.289 -3.287 0.383 O3 NU8 30 NU8 O4 O4 O 0 1 N N N 89.705 228.212 5.545 6.132 0.969 -0.702 O4 NU8 31 NU8 O5 O5 O 0 1 N N N 89.448 225.483 4.588 4.661 2.035 1.368 O5 NU8 32 NU8 S1 S1 S 0 1 N N N 95.011 224.701 4.363 0.541 -2.369 -0.403 S1 NU8 33 NU8 H1 H1 H 0 1 N N N 88.365 223.766 4.253 2.937 2.985 1.995 H1 NU8 34 NU8 H2 H2 H 0 1 N N N 89.582 224.183 2.999 3.557 1.722 3.086 H2 NU8 35 NU8 H3 H3 H 0 1 N N N 90.114 223.537 4.588 4.385 3.295 2.982 H3 NU8 36 NU8 H4 H4 H 0 1 N N N 97.746 224.734 5.293 -1.230 -4.678 -0.869 H4 NU8 37 NU8 H5 H5 H 0 1 N N N 93.919 228.117 4.188 2.730 -1.605 -1.751 H5 NU8 38 NU8 H6 H6 H 0 1 N N N 95.876 225.025 -0.501 -2.805 -0.019 2.192 H6 NU8 39 NU8 H7 H7 H 0 1 N N N 94.266 224.283 -0.211 -1.422 1.100 2.262 H7 NU8 40 NU8 H8 H8 H 0 1 N N N 95.419 219.637 0.582 -2.197 4.248 -1.119 H8 NU8 41 NU8 H9 H9 H 0 1 N N N 98.815 221.593 -1.089 -5.514 1.567 -1.285 H9 NU8 42 NU8 H10 H10 H 0 1 N N N 88.839 229.842 6.448 6.923 -0.699 -1.630 H10 NU8 43 NU8 H11 H11 H 0 1 N N N 90.579 229.577 6.807 6.301 0.562 -2.721 H11 NU8 44 NU8 H12 H12 H 0 1 N N N 90.079 230.202 5.199 7.838 0.810 -1.857 H12 NU8 45 NU8 H13 H13 H 0 1 N N N 99.847 224.887 3.982 -3.645 -4.945 -0.262 H13 NU8 46 NU8 H14 H14 H 0 1 N N N 99.727 225.022 1.546 -4.796 -3.099 0.879 H14 NU8 47 NU8 H15 H15 H 0 1 N N N 91.671 224.536 3.537 2.230 1.027 1.586 H15 NU8 48 # # 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 NU8 F3 C17 SING N N 1 NU8 C18 C17 DOUB Y N 2 NU8 C18 C13 SING Y N 3 NU8 C17 C16 SING Y N 4 NU8 F1 C13 SING N N 5 NU8 C13 C14 DOUB Y N 6 NU8 C16 C12 SING N N 7 NU8 C16 C15 DOUB Y N 8 NU8 C12 N3 SING N N 9 NU8 C14 C15 SING Y N 10 NU8 C15 F2 SING N N 11 NU8 O1 C5 DOUB N N 12 NU8 N1 C3 DOUB Y N 13 NU8 N1 C4 SING Y N 14 NU8 N3 C5 SING N N 15 NU8 N3 C4 SING N N 16 NU8 C5 N4 SING N N 17 NU8 C3 C2 SING Y N 18 NU8 C4 C6 DOUB Y N 19 NU8 N4 C10 SING N N 20 NU8 N4 S1 SING N N 21 NU8 C2 C1 DOUB Y N 22 NU8 C6 C1 SING Y N 23 NU8 C6 S1 SING N N 24 NU8 C10 C9 DOUB Y N 25 NU8 C10 C11 SING Y N 26 NU8 C9 C8 SING Y N 27 NU8 C20 O5 SING N N 28 NU8 O3 S1 DOUB N N 29 NU8 C11 N2 DOUB Y N 30 NU8 S1 O2 DOUB N N 31 NU8 C8 O5 SING N N 32 NU8 C8 C7 DOUB Y N 33 NU8 N2 C7 SING Y N 34 NU8 C7 O4 SING N N 35 NU8 O4 C19 SING N N 36 NU8 C20 H1 SING N N 37 NU8 C20 H2 SING N N 38 NU8 C20 H3 SING N N 39 NU8 C1 H4 SING N N 40 NU8 C11 H5 SING N N 41 NU8 C12 H6 SING N N 42 NU8 C12 H7 SING N N 43 NU8 C14 H8 SING N N 44 NU8 C18 H9 SING N N 45 NU8 C19 H10 SING N N 46 NU8 C19 H11 SING N N 47 NU8 C19 H12 SING N N 48 NU8 C2 H13 SING N N 49 NU8 C3 H14 SING N N 50 NU8 C9 H15 SING N N 51 # # 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 NU8 InChI InChI 1.03 "InChI=1S/C20H15F3N4O5S/c1-31-16-8-12(9-25-19(16)32-2)27-20(28)26(10-13-14(22)6-11(21)7-15(13)23)18-17(33(27,29)30)4-3-5-24-18/h3-9H,10H2,1-2H3" NU8 InChIKey InChI 1.03 SUQZCEUKWPKXEE-UHFFFAOYSA-N NU8 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O" NU8 SMILES CACTVS 3.385 "COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O" NU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cnc1OC)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F" NU8 SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cnc1OC)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F" # _pdbx_chem_comp_identifier.comp_id NU8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NU8 "Create component" 2019-12-13 PDBE NU8 "Initial release" 2020-01-01 RCSB ##