data_D7R # _chem_comp.id D7R _chem_comp.name "6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 F2 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-12 _chem_comp.pdbx_modified_date 2020-07-03 _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 446.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7R _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 6KED _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D7R C10 C1 C 0 1 N N N -12.084 -3.727 -1.941 1.888 -4.080 -2.355 C10 D7R 1 D7R C13 C2 C 0 1 Y N N -8.017 -7.194 -0.943 1.207 1.329 0.391 C13 D7R 2 D7R C15 C3 C 0 1 Y N N -6.493 -8.404 0.512 -0.904 2.342 0.870 C15 D7R 3 D7R C17 C4 C 0 1 Y N N -8.584 -7.740 1.329 -0.874 0.120 0.249 C17 D7R 4 D7R C20 C5 C 0 1 N N N -5.756 -7.869 -1.851 1.164 3.745 1.067 C20 D7R 5 D7R C22 C6 C 0 1 N N N -7.206 -7.140 -4.365 2.138 6.218 0.130 C22 D7R 6 D7R C26 C7 C 0 1 Y N N -9.547 -7.077 5.959 -4.945 0.238 -0.421 C26 D7R 7 D7R C28 C8 C 0 1 Y N N -8.086 -5.465 4.982 -5.039 -2.016 0.394 C28 D7R 8 D7R N1 N1 N 0 1 N N N -14.296 -6.600 0.987 4.649 -2.911 1.140 N1 D7R 9 D7R N2 N2 N 0 1 N N N -13.420 -7.504 1.500 4.202 -1.742 1.764 N2 D7R 10 D7R C3 C9 C 0 1 N N N -12.114 -7.559 1.204 3.148 -1.113 1.372 C3 D7R 11 D7R N4 N3 N 0 1 Y N N -11.570 -6.643 0.306 2.390 -1.558 0.307 N4 D7R 12 D7R C5 C10 C 0 1 Y N N -12.387 -5.739 -0.223 2.768 -2.708 -0.362 C5 D7R 13 D7R C6 C11 C 0 1 N N N -13.796 -5.725 0.144 3.970 -3.415 0.085 C6 D7R 14 D7R C7 C12 C 0 1 Y N N -10.281 -6.452 -0.162 1.257 -1.075 -0.283 C7 D7R 15 D7R C8 C13 C 0 1 Y N N -10.293 -5.375 -1.042 0.915 -1.915 -1.324 C8 D7R 16 D7R C9 C14 C 0 1 Y N N -11.618 -4.910 -1.088 1.862 -2.936 -1.375 C9 D7R 17 D7R O11 O1 O 0 1 N N N -14.527 -4.931 -0.336 4.343 -4.433 -0.473 O11 D7R 18 D7R C12 C15 C 0 1 Y N N -8.944 -7.169 0.101 0.522 0.139 0.124 C12 D7R 19 D7R C14 C16 C 0 1 Y N N -6.784 -7.826 -0.725 0.471 2.440 0.768 C14 D7R 20 D7R N16 N4 N 0 1 Y N N -7.397 -8.346 1.489 -1.529 1.209 0.613 N16 D7R 21 D7R O18 O2 O 0 1 N N N -9.514 -7.712 2.380 -1.558 -1.023 -0.005 O18 D7R 22 D7R C19 C17 C 0 1 Y N N -9.188 -7.088 3.594 -2.916 -0.969 -0.004 C19 D7R 23 D7R S21 S1 S 0 1 N N N -6.518 -8.514 -3.371 1.289 4.725 -0.455 S21 D7R 24 D7R O23 O3 O 0 1 N N N -5.530 -9.314 -4.103 2.145 4.044 -1.362 O23 D7R 25 D7R O24 O4 O 0 1 N N N -7.515 -9.566 -3.149 -0.021 5.083 -0.872 O24 D7R 26 D7R C25 C18 C 0 1 Y N N -9.782 -7.611 4.710 -3.565 0.186 -0.417 C25 D7R 27 D7R C27 C19 C 0 1 Y N N -8.698 -6.001 6.097 -5.683 -0.860 -0.013 C27 D7R 28 D7R C29 C20 C 0 1 Y N N -8.334 -6.000 3.733 -3.657 -2.074 0.394 C29 D7R 29 D7R F30 F1 F 0 1 N N N -7.705 -5.421 2.672 -3.028 -3.205 0.782 F30 D7R 30 D7R F31 F2 F 0 1 N N N -8.455 -5.480 7.333 -7.033 -0.804 -0.013 F31 D7R 31 D7R H1 H1 H 0 1 N N N -12.392 -4.088 -2.933 2.466 -3.793 -3.233 H1 D7R 32 D7R H2 H2 H 0 1 N N N -12.936 -3.234 -1.450 2.348 -4.950 -1.886 H2 D7R 33 D7R H3 H3 H 0 1 N N N -11.259 -3.008 -2.053 0.869 -4.325 -2.654 H3 D7R 34 D7R H4 H4 H 0 1 N N N -8.244 -6.738 -1.895 2.282 1.380 0.309 H4 D7R 35 D7R H5 H5 H 0 1 N N N -5.544 -8.893 0.675 -1.477 3.209 1.164 H5 D7R 36 D7R H6 H6 H 0 1 N N N -4.922 -8.523 -1.557 0.591 4.299 1.810 H6 D7R 37 D7R H7 H7 H 0 1 N N N -5.378 -6.853 -2.037 2.163 3.545 1.454 H7 D7R 38 D7R H8 H8 H 0 1 N N N -7.937 -6.581 -3.762 1.536 6.699 0.901 H8 D7R 39 D7R H9 H9 H 0 1 N N N -6.392 -6.466 -4.672 3.108 5.945 0.544 H9 D7R 40 D7R H10 H10 H 0 1 N N N -7.702 -7.547 -5.259 2.279 6.906 -0.704 H10 D7R 41 D7R H11 H11 H 0 1 N N N -10.028 -7.502 6.828 -5.450 1.139 -0.738 H11 D7R 42 D7R H12 H12 H 0 1 N N N -7.413 -4.627 5.086 -5.615 -2.872 0.712 H12 D7R 43 D7R H13 H13 H 0 1 N N N -15.264 -6.601 1.237 5.448 -3.358 1.462 H13 D7R 44 D7R H14 H14 H 0 1 N N N -11.486 -8.310 1.660 2.849 -0.214 1.891 H14 D7R 45 D7R H15 H15 H 0 1 N N N -9.449 -4.975 -1.584 0.067 -1.800 -1.982 H15 D7R 46 D7R H16 H16 H 0 1 N N N -10.446 -8.457 4.611 -2.991 1.043 -0.735 H16 D7R 47 # # 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 D7R C22 S21 SING N N 1 D7R O23 S21 DOUB N N 2 D7R S21 O24 DOUB N N 3 D7R S21 C20 SING N N 4 D7R C10 C9 SING N N 5 D7R C20 C14 SING N N 6 D7R C9 C8 SING Y N 7 D7R C9 C5 DOUB Y N 8 D7R C8 C7 DOUB Y N 9 D7R C13 C14 DOUB Y N 10 D7R C13 C12 SING Y N 11 D7R C14 C15 SING Y N 12 D7R O11 C6 DOUB N N 13 D7R C5 C6 SING N N 14 D7R C5 N4 SING Y N 15 D7R C7 C12 SING N N 16 D7R C7 N4 SING Y N 17 D7R C12 C17 DOUB Y N 18 D7R C6 N1 SING N N 19 D7R N4 C3 SING N N 20 D7R C15 N16 DOUB Y N 21 D7R N1 N2 SING N N 22 D7R C3 N2 DOUB N N 23 D7R C17 N16 SING Y N 24 D7R C17 O18 SING N N 25 D7R O18 C19 SING N N 26 D7R F30 C29 SING N N 27 D7R C19 C29 DOUB Y N 28 D7R C19 C25 SING Y N 29 D7R C29 C28 SING Y N 30 D7R C25 C26 DOUB Y N 31 D7R C28 C27 DOUB Y N 32 D7R C26 C27 SING Y N 33 D7R C27 F31 SING N N 34 D7R C10 H1 SING N N 35 D7R C10 H2 SING N N 36 D7R C10 H3 SING N N 37 D7R C13 H4 SING N N 38 D7R C15 H5 SING N N 39 D7R C20 H6 SING N N 40 D7R C20 H7 SING N N 41 D7R C22 H8 SING N N 42 D7R C22 H9 SING N N 43 D7R C22 H10 SING N N 44 D7R C26 H11 SING N N 45 D7R C28 H12 SING N N 46 D7R N1 H13 SING N N 47 D7R C3 H14 SING N N 48 D7R C8 H15 SING N N 49 D7R C25 H16 SING N N 50 # # 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 D7R InChI InChI 1.03 "InChI=1S/C20H16F2N4O4S/c1-11-5-16(26-10-24-25-19(27)18(11)26)14-6-12(9-31(2,28)29)8-23-20(14)30-17-4-3-13(21)7-15(17)22/h3-8,10H,9H2,1-2H3,(H,25,27)" D7R InChIKey InChI 1.03 ZZEZLTPORDOZNW-UHFFFAOYSA-N D7R SMILES_CANONICAL CACTVS 3.385 "Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F" D7R SMILES CACTVS 3.385 "Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F" D7R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n2c1C(=O)NN=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C" D7R SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(n2c1C(=O)NN=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id D7R _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 "6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2~{H}-pyrrolo[1,2-d][1,2,4]triazin-1-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 D7R "Create component" 2019-07-12 PDBJ D7R "Initial release" 2020-07-08 RCSB ##