data_4DQ # _chem_comp.id 4DQ _chem_comp.name "N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 F N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-04 _chem_comp.pdbx_modified_date 2015-09-25 _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 439.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DQ _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 4YJT _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 4DQ F2 F1 F 0 1 N N N 30.992 38.015 33.338 -3.204 -1.746 -0.668 F2 4DQ 1 4DQ C20 C1 C 0 1 Y N N 32.157 38.632 33.606 -2.050 -1.190 -0.239 C20 4DQ 2 4DQ C10 C2 C 0 1 Y N N 33.286 38.549 32.762 -2.063 -0.130 0.673 C10 4DQ 3 4DQ N1 N1 N 0 1 N N N 33.296 37.789 31.604 -3.264 0.370 1.155 N1 4DQ 4 4DQ C3 C3 C 0 1 Y N N 32.087 37.554 30.875 -4.472 -0.101 0.640 C3 4DQ 5 4DQ C9 C4 C 0 1 Y N N 31.640 36.229 30.740 -5.063 0.530 -0.469 C9 4DQ 6 4DQ C8 C5 C 0 1 Y N N 32.074 35.009 31.302 -4.696 1.637 -1.271 C8 4DQ 7 4DQ N3 N2 N 0 1 Y N N 31.292 34.037 30.923 -5.607 1.810 -2.184 N3 4DQ 8 4DQ N2 N3 N 0 1 Y N N 30.308 34.591 30.157 -6.610 0.844 -2.040 N2 4DQ 9 4DQ C7 C6 C 0 1 Y N N 30.450 35.938 30.049 -6.282 0.043 -0.976 C7 4DQ 10 4DQ C6 C7 C 0 1 Y N N 29.754 36.947 29.370 -6.889 -1.057 -0.376 C6 4DQ 11 4DQ C5 C8 C 0 1 Y N N 30.232 38.238 29.501 -6.299 -1.663 0.709 C5 4DQ 12 4DQ C4 C9 C 0 1 Y N N 31.369 38.535 30.234 -5.093 -1.195 1.213 C4 4DQ 13 4DQ C2 C10 C 0 1 N N N 34.570 37.544 30.869 -3.264 1.392 2.204 C2 4DQ 14 4DQ C1 C11 C 0 1 N N N 35.536 36.645 31.653 -3.314 2.780 1.564 C1 4DQ 15 4DQ C19 C12 C 0 1 Y N N 32.267 39.390 34.758 -0.829 -1.658 -0.687 C19 4DQ 16 4DQ N7 N4 N 0 1 Y N N 33.415 39.976 35.056 0.285 -1.090 -0.246 N7 4DQ 17 4DQ C11 C13 C 0 1 Y N N 34.469 39.827 34.240 0.241 -0.083 0.614 C11 4DQ 18 4DQ N4 N5 N 0 1 Y N N 34.435 39.143 33.105 -0.907 0.391 1.071 N4 4DQ 19 4DQ N5 N6 N 0 1 N N N 35.627 40.473 34.657 1.429 0.483 1.051 N5 4DQ 20 4DQ C12 C14 C 0 1 Y N N 36.914 40.502 34.067 2.652 -0.081 0.677 C12 4DQ 21 4DQ C18 C15 C 0 1 Y N N 37.284 39.807 32.904 3.741 0.730 0.382 C18 4DQ 22 4DQ C17 C16 C 0 1 Y N N 38.569 39.919 32.400 4.939 0.162 0.016 C17 4DQ 23 4DQ S1 S1 S 0 1 N N N 39.258 39.098 31.002 6.505 0.863 -0.421 S1 4DQ 24 4DQ O1 O1 O 0 1 N N N 38.562 39.468 29.815 7.040 1.467 0.749 O1 4DQ 25 4DQ O2 O2 O 0 1 N N N 39.308 37.707 31.236 6.335 1.541 -1.658 O2 4DQ 26 4DQ N6 N7 N 0 1 N N N 40.770 39.794 31.114 7.400 -0.513 -0.723 N6 4DQ 27 4DQ C16 C17 C 0 1 N N N 40.834 40.728 32.261 6.479 -1.623 -0.487 C16 4DQ 28 4DQ C15 C18 C 0 1 Y N N 39.511 40.737 32.997 5.097 -1.210 -0.071 C15 4DQ 29 4DQ C14 C19 C 0 1 Y N N 39.148 41.466 34.129 3.998 -2.017 0.226 C14 4DQ 30 4DQ C13 C20 C 0 1 Y N N 37.870 41.361 34.642 2.796 -1.461 0.600 C13 4DQ 31 4DQ H10 H1 H 0 1 N N N 32.930 34.897 31.952 -3.808 2.238 -1.145 H10 4DQ 32 4DQ H1 H2 H 0 1 N N N 29.571 34.069 29.727 -7.401 0.757 -2.596 H1 4DQ 33 4DQ H9 H3 H 0 1 N N N 28.883 36.726 28.771 -7.825 -1.434 -0.762 H9 4DQ 34 4DQ H8 H4 H 0 1 N N N 29.700 39.043 29.015 -6.775 -2.516 1.170 H8 4DQ 35 4DQ H7 H5 H 0 1 N N N 31.699 39.561 30.303 -4.640 -1.685 2.062 H7 4DQ 36 4DQ H6 H6 H 0 1 N N N 34.336 37.059 29.910 -4.136 1.256 2.844 H6 4DQ 37 4DQ H5 H7 H 0 1 N N N 35.061 38.510 30.681 -2.357 1.299 2.802 H5 4DQ 38 4DQ H4 H8 H 0 1 N N N 36.456 36.497 31.068 -3.314 3.541 2.345 H4 4DQ 39 4DQ H3 H9 H 0 1 N N N 35.784 37.123 32.612 -2.442 2.917 0.924 H3 4DQ 40 4DQ H2 H10 H 0 1 N N N 35.060 35.671 31.841 -4.221 2.873 0.967 H2 4DQ 41 4DQ H18 H11 H 0 1 N N N 31.416 39.503 35.414 -0.783 -2.479 -1.388 H18 4DQ 42 4DQ H11 H12 H 0 1 N N N 35.538 40.998 35.504 1.411 1.271 1.616 H11 4DQ 43 4DQ H17 H13 H 0 1 N N N 36.562 39.182 32.400 3.648 1.805 0.441 H17 4DQ 44 4DQ H16 H16 H 0 1 N N N 41.454 39.075 31.238 8.329 -0.566 -0.996 H16 4DQ 45 4DQ H15 H17 H 0 1 N N N 41.631 40.407 32.948 6.403 -2.210 -1.402 H15 4DQ 46 4DQ H14 H18 H 0 1 N N N 41.053 41.741 31.894 6.898 -2.260 0.292 H14 4DQ 47 4DQ H13 H19 H 0 1 N N N 39.868 42.114 34.606 4.094 -3.091 0.166 H13 4DQ 48 4DQ H12 H20 H 0 1 N N N 37.598 41.952 35.504 1.957 -2.101 0.831 H12 4DQ 49 # 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 4DQ F2 C20 SING N N 1 4DQ C20 C10 DOUB Y N 2 4DQ C20 C19 SING Y N 3 4DQ C10 N1 SING N N 4 4DQ C10 N4 SING Y N 5 4DQ N1 C3 SING N N 6 4DQ N1 C2 SING N N 7 4DQ C3 C9 DOUB Y N 8 4DQ C3 C4 SING Y N 9 4DQ C9 C8 SING Y N 10 4DQ C9 C7 SING Y N 11 4DQ C8 N3 DOUB Y N 12 4DQ N3 N2 SING Y N 13 4DQ N2 C7 SING Y N 14 4DQ C7 C6 DOUB Y N 15 4DQ C6 C5 SING Y N 16 4DQ C5 C4 DOUB Y N 17 4DQ C2 C1 SING N N 18 4DQ C19 N7 DOUB Y N 19 4DQ N7 C11 SING Y N 20 4DQ C11 N4 DOUB Y N 21 4DQ C11 N5 SING N N 22 4DQ N5 C12 SING N N 23 4DQ C12 C18 DOUB Y N 24 4DQ C12 C13 SING Y N 25 4DQ C18 C17 SING Y N 26 4DQ C17 S1 SING N N 27 4DQ C17 C15 DOUB Y N 28 4DQ S1 O1 DOUB N N 29 4DQ S1 O2 DOUB N N 30 4DQ S1 N6 SING N N 31 4DQ N6 C16 SING N N 32 4DQ C16 C15 SING N N 33 4DQ C15 C14 SING Y N 34 4DQ C14 C13 DOUB Y N 35 4DQ C8 H10 SING N N 36 4DQ N2 H1 SING N N 37 4DQ C6 H9 SING N N 38 4DQ C5 H8 SING N N 39 4DQ C4 H7 SING N N 40 4DQ C2 H6 SING N N 41 4DQ C2 H5 SING N N 42 4DQ C1 H4 SING N N 43 4DQ C1 H3 SING N N 44 4DQ C1 H2 SING N N 45 4DQ C19 H18 SING N N 46 4DQ N5 H11 SING N N 47 4DQ C18 H17 SING N N 48 4DQ N6 H16 SING N N 49 4DQ C16 H15 SING N N 50 4DQ C16 H14 SING N N 51 4DQ C14 H13 SING N N 52 4DQ C13 H12 SING N N 53 # 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 4DQ SMILES ACDLabs 12.01 "Fc3c(N(c2c1cnnc1ccc2)CC)nc(nc3)Nc5cc4S(=O)(=O)NCc4cc5" 4DQ InChI InChI 1.03 "InChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)" 4DQ InChIKey InChI 1.03 LLBDUMUPBVPAMJ-UHFFFAOYSA-N 4DQ SMILES_CANONICAL CACTVS 3.385 "CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F" 4DQ SMILES CACTVS 3.385 "CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F" 4DQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F" 4DQ SMILES "OpenEye OEToolkits" 1.9.2 "CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)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 4DQ "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine" 4DQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N2-[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]-N4-ethyl-5-fluoranyl-N4-(1H-indazol-4-yl)pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DQ "Create component" 2015-03-04 EBI 4DQ "Initial release" 2015-09-30 RCSB #