data_K0E # _chem_comp.id K0E _chem_comp.name "~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 F3 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2020-03-20 _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 480.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0E _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 6RCG _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 K0E C4 C1 C 0 1 Y N N -6.567 61.700 24.877 -5.541 -0.338 0.290 C4 K0E 1 K0E C5 C2 C 0 1 Y N N -6.833 61.794 26.234 -6.729 -0.831 0.817 C5 K0E 2 K0E C6 C3 C 0 1 Y N N -6.399 61.733 22.722 -3.541 0.468 -0.187 C6 K0E 3 K0E N1 N1 N 0 1 Y N N -7.115 62.223 23.708 -4.351 0.095 0.841 N1 K0E 4 K0E C7 C4 C 0 1 N N N -6.720 62.126 21.283 -2.140 1.002 -0.034 C7 K0E 5 K0E C8 C5 C 0 1 Y N N -8.199 60.395 20.445 0.176 0.153 -0.078 C8 K0E 6 K0E N2 N2 N 0 1 N N N -6.997 60.975 20.428 -1.181 -0.096 -0.181 N2 K0E 7 K0E C9 C6 C 0 1 Y N N -10.195 60.022 21.532 1.924 1.630 0.254 C9 K0E 8 K0E C10 C7 C 0 1 Y N N -9.948 59.032 19.570 2.475 -0.576 -0.114 C10 K0E 9 K0E C11 C8 C 0 1 Y N N -8.673 59.549 19.411 1.110 -0.887 -0.222 C11 K0E 10 K0E C12 C9 C 0 1 Y N N -9.113 58.516 17.604 2.214 -2.735 -0.501 C12 K0E 11 K0E N3 N3 N 0 1 Y N N -8.995 60.615 21.479 0.625 1.382 0.154 N3 K0E 12 K0E C13 C10 C 0 1 N N N -10.530 61.384 23.560 3.273 3.386 -0.545 C13 K0E 13 K0E C14 C11 C 0 1 N N N -10.824 60.942 24.972 3.753 4.800 -0.208 C14 K0E 14 K0E C15 C12 C 0 1 N N N -12.497 59.466 24.223 1.692 5.249 0.928 C15 K0E 15 K0E N4 N4 N 0 1 Y N N -10.770 59.226 20.603 2.836 0.680 0.130 N4 K0E 16 K0E C C13 C 0 1 Y N N -6.064 61.150 27.173 -7.759 -1.185 -0.033 C K0E 17 K0E C1 C14 C 0 1 Y N N -4.982 60.387 26.812 -7.613 -1.051 -1.408 C1 K0E 18 K0E C2 C15 C 0 1 Y N N -4.681 60.233 25.472 -6.452 -0.569 -1.941 C2 K0E 19 K0E C3 C16 C 0 1 Y N N -5.476 60.887 24.523 -5.399 -0.197 -1.100 C3 K0E 20 K0E N N5 N 0 1 Y N N -5.402 60.927 23.150 -4.154 0.299 -1.322 N K0E 21 K0E N5 N6 N 0 1 Y N N -10.249 58.351 18.397 3.149 -1.760 -0.292 N5 K0E 22 K0E N6 N7 N 0 1 Y N N -8.150 59.199 18.174 1.020 -2.220 -0.458 N6 K0E 23 K0E N7 N8 N 0 1 N N N -10.898 60.226 22.692 2.341 2.929 0.496 N7 K0E 24 K0E O O1 O 0 1 N N N -12.163 60.560 25.128 2.621 5.664 -0.078 O K0E 25 K0E C16 C17 C 0 1 N N N -12.326 59.851 22.777 1.191 3.839 0.602 C16 K0E 26 K0E C17 C18 C 0 1 Y N N -11.513 57.656 18.030 4.540 -1.936 -0.267 C17 K0E 27 K0E F F1 F 0 1 N N N -7.900 62.488 26.654 -6.875 -0.964 2.154 F K0E 28 K0E F1 F2 F 0 1 N N N -6.427 61.233 28.471 -8.915 -1.665 0.476 F1 K0E 29 K0E C18 C19 C 0 1 Y N N -12.098 57.882 16.789 5.359 -1.106 -1.021 C18 K0E 30 K0E C19 C20 C 0 1 Y N N -13.278 57.234 16.449 6.729 -1.280 -0.996 C19 K0E 31 K0E C20 C21 C 0 1 Y N N -13.876 56.340 17.312 7.286 -2.281 -0.221 C20 K0E 32 K0E C21 C22 C 0 1 Y N N -13.255 56.113 18.497 6.473 -3.111 0.532 C21 K0E 33 K0E C22 C23 C 0 1 Y N N -12.092 56.735 18.898 5.100 -2.936 0.515 C22 K0E 34 K0E F2 F3 F 0 1 N N N -13.810 55.215 19.315 7.019 -4.088 1.288 F2 K0E 35 K0E H1 H1 H 0 1 N N N -7.895 62.845 23.635 -4.132 0.126 1.785 H1 K0E 36 K0E H2 H2 H 0 1 N N N -5.860 62.672 20.868 -1.952 1.754 -0.800 H2 K0E 37 K0E H3 H3 H 0 1 N N N -7.604 62.781 21.287 -2.029 1.452 0.953 H3 K0E 38 K0E H4 H4 H 0 1 N N N -6.334 60.268 20.674 -1.497 -0.997 -0.350 H4 K0E 39 K0E H5 H5 H 0 1 N N N -9.034 58.115 16.604 2.434 -3.778 -0.674 H5 K0E 40 K0E H6 H6 H 0 1 N N N -9.463 61.624 23.447 2.766 3.394 -1.510 H6 K0E 41 K0E H7 H7 H 0 1 N N N -11.134 62.266 23.300 4.129 2.712 -0.590 H7 K0E 42 K0E H8 H8 H 0 1 N N N -10.178 60.087 25.219 4.307 4.782 0.731 H8 K0E 43 K0E H9 H9 H 0 1 N N N -10.609 61.774 25.658 4.400 5.165 -1.005 H9 K0E 44 K0E H10 H10 H 0 1 N N N -13.544 59.175 24.391 2.186 5.244 1.899 H10 K0E 45 K0E H11 H11 H 0 1 N N N -11.840 58.612 24.442 0.849 5.939 0.951 H11 K0E 46 K0E H12 H12 H 0 1 N N N -4.373 59.912 27.567 -8.426 -1.332 -2.062 H12 K0E 47 K0E H13 H13 H 0 1 N N N -3.848 59.619 25.163 -6.349 -0.469 -3.012 H13 K0E 48 K0E H15 H15 H 0 1 N N N -12.973 60.702 22.516 0.527 3.497 1.395 H15 K0E 49 K0E H16 H16 H 0 1 N N N -12.551 59.003 22.114 0.651 3.855 -0.345 H16 K0E 50 K0E H17 H17 H 0 1 N N N -11.634 58.562 16.089 4.925 -0.325 -1.628 H17 K0E 51 K0E H18 H18 H 0 1 N N N -13.736 57.434 15.491 7.366 -0.635 -1.582 H18 K0E 52 K0E H19 H19 H 0 1 N N N -14.799 55.842 17.056 8.358 -2.415 -0.203 H19 K0E 53 K0E H20 H20 H 0 1 N N N -11.644 56.515 19.856 4.466 -3.580 1.106 H20 K0E 54 # # 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 K0E C19 C18 DOUB Y N 1 K0E C19 C20 SING Y N 2 K0E C18 C17 SING Y N 3 K0E C20 C21 DOUB Y N 4 K0E C12 N6 DOUB Y N 5 K0E C12 N5 SING Y N 6 K0E C17 N5 SING N N 7 K0E C17 C22 DOUB Y N 8 K0E N6 C11 SING Y N 9 K0E N5 C10 SING Y N 10 K0E C21 C22 SING Y N 11 K0E C21 F2 SING N N 12 K0E C11 C10 DOUB Y N 13 K0E C11 C8 SING Y N 14 K0E C10 N4 SING Y N 15 K0E N2 C8 SING N N 16 K0E N2 C7 SING N N 17 K0E C8 N3 DOUB Y N 18 K0E N4 C9 DOUB Y N 19 K0E C7 C6 SING N N 20 K0E N3 C9 SING Y N 21 K0E C9 N7 SING N N 22 K0E N7 C16 SING N N 23 K0E N7 C13 SING N N 24 K0E C6 N DOUB Y N 25 K0E C6 N1 SING Y N 26 K0E C16 C15 SING N N 27 K0E N C3 SING Y N 28 K0E C13 C14 SING N N 29 K0E N1 C4 SING Y N 30 K0E C15 O SING N N 31 K0E C3 C4 DOUB Y N 32 K0E C3 C2 SING Y N 33 K0E C4 C5 SING Y N 34 K0E C14 O SING N N 35 K0E C2 C1 DOUB Y N 36 K0E C5 F SING N N 37 K0E C5 C DOUB Y N 38 K0E C1 C SING Y N 39 K0E C F1 SING N N 40 K0E N1 H1 SING N N 41 K0E C7 H2 SING N N 42 K0E C7 H3 SING N N 43 K0E N2 H4 SING N N 44 K0E C12 H5 SING N N 45 K0E C13 H6 SING N N 46 K0E C13 H7 SING N N 47 K0E C14 H8 SING N N 48 K0E C14 H9 SING N N 49 K0E C15 H10 SING N N 50 K0E C15 H11 SING N N 51 K0E C1 H12 SING N N 52 K0E C2 H13 SING N N 53 K0E C16 H15 SING N N 54 K0E C16 H16 SING N N 55 K0E C18 H17 SING N N 56 K0E C19 H18 SING N N 57 K0E C20 H19 SING N N 58 K0E C22 H20 SING N N 59 # # 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 K0E InChI InChI 1.03 "InChI=1S/C23H19F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)" K0E InChIKey InChI 1.03 CEBMEQPREMCWOL-UHFFFAOYSA-N K0E SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6" K0E SMILES CACTVS 3.385 "Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6" K0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)n2cnc3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOCC6" K0E SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)n2cnc3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOCC6" # _pdbx_chem_comp_identifier.comp_id K0E _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 "~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K0E "Create component" 2019-04-11 RCSB K0E "Initial release" 2020-03-25 RCSB ##