data_7G9 # _chem_comp.id 7G9 _chem_comp.name "~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-19 _chem_comp.pdbx_modified_date 2017-05-19 _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 425.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7G9 _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 5P9L _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 7G9 C1 C1 C 0 1 Y N N -18.621 5.507 -2.466 -1.202 3.673 -0.266 C1 7G9 1 7G9 C2 C2 C 0 1 Y N N -17.674 5.075 -1.594 0.168 3.515 -0.168 C2 7G9 2 7G9 C8 C3 C 0 1 Y N N -20.675 5.658 2.095 1.814 -0.115 0.594 C8 7G9 3 7G9 C9 C4 C 0 1 Y N N -20.644 5.371 3.444 2.425 -0.978 1.494 C9 7G9 4 7G9 C10 C5 C 0 1 Y N N -21.711 5.577 4.285 3.796 -1.142 1.470 C10 7G9 5 7G9 C11 C6 C 0 1 Y N N -22.843 6.126 3.766 4.562 -0.445 0.547 C11 7G9 6 7G9 C12 C7 C 0 1 Y N N -22.936 6.431 2.419 3.952 0.417 -0.352 C12 7G9 7 7G9 C13 C8 C 0 1 Y N N -21.831 6.215 1.579 2.582 0.582 -0.330 C13 7G9 8 7G9 C15 C9 C 0 1 N N N -25.114 5.807 4.301 6.639 0.140 -0.453 C15 7G9 9 7G9 C16 C10 C 0 1 N N N -25.791 6.976 3.622 8.132 -0.170 -0.327 C16 7G9 10 7G9 O17 O1 O 0 1 N N N -26.703 7.531 4.571 8.362 -1.543 -0.653 O17 7G9 11 7G9 C20 C11 C 0 1 Y N N -22.042 7.009 -2.577 -4.198 1.525 -0.057 C20 7G9 12 7G9 C21 C12 C 0 1 Y N N -22.210 8.432 -2.660 -3.740 0.316 -0.562 C21 7G9 13 7G9 C22 C13 C 0 1 Y N N -23.324 9.127 -2.124 -4.539 -0.815 -0.478 C22 7G9 14 7G9 C24 C14 C 0 1 Y N N -24.115 6.963 -1.325 -6.249 0.471 0.612 C24 7G9 15 7G9 N26 N1 N 0 1 N N N -23.403 10.528 -2.187 -4.081 -2.036 -0.986 N26 7G9 16 7G9 C27 C15 C 0 1 N N N -24.092 11.422 -1.367 -4.393 -3.186 -0.358 C27 7G9 17 7G9 N3 N2 N 0 1 Y N N -17.995 4.998 -0.288 0.663 2.320 0.121 N3 7G9 18 7G9 C4 C16 C 0 1 Y N N -19.210 5.385 0.112 -0.135 1.281 0.315 C4 7G9 19 7G9 N5 N3 N 0 1 Y N N -20.174 5.891 -0.680 -1.452 1.389 0.230 N5 7G9 20 7G9 C6 C17 C 0 1 Y N N -19.936 5.964 -1.992 -2.018 2.557 -0.056 C6 7G9 21 7G9 N7 N4 N 0 1 N N N -19.497 5.353 1.453 0.423 0.048 0.614 N7 7G9 22 7G9 O14 O2 O 0 1 N N N -23.853 6.310 4.679 5.912 -0.608 0.524 O14 7G9 23 7G9 C18 C18 C 0 1 N N N -26.370 7.165 5.921 9.732 -1.939 -0.566 C18 7G9 24 7G9 N19 N5 N 0 1 N N N -20.837 6.421 -2.951 -3.399 2.668 -0.144 N19 7G9 25 7G9 C23 C19 C 0 1 Y N N -24.270 8.361 -1.439 -5.795 -0.734 0.110 C23 7G9 26 7G9 C25 C20 C 0 1 Y N N -23.006 6.316 -1.860 -5.456 1.599 0.531 C25 7G9 27 7G9 C28 C21 C 0 1 N N N -23.833 12.902 -1.536 -3.994 -4.507 -0.964 C28 7G9 28 7G9 C29 C22 C 0 1 N N N -23.831 13.805 -0.520 -4.466 -5.647 -0.058 C29 7G9 29 7G9 O30 O3 O 0 1 N N N -24.878 11.116 -0.447 -4.995 -3.159 0.695 O30 7G9 30 7G9 F31 F1 F 0 1 N N N -18.290 5.536 -3.772 -1.740 4.878 -0.553 F31 7G9 31 7G9 H1 H1 H 0 1 N N N -16.688 4.800 -1.939 0.827 4.356 -0.324 H1 7G9 32 7G9 H2 H2 H 0 1 N N N -19.735 4.964 3.860 1.829 -1.520 2.213 H2 7G9 33 7G9 H3 H3 H 0 1 N N N -21.653 5.310 5.330 4.272 -1.812 2.171 H3 7G9 34 7G9 H4 H4 H 0 1 N N N -23.854 6.833 2.016 4.550 0.959 -1.071 H4 7G9 35 7G9 H5 H5 H 0 1 N N N -21.884 6.483 0.534 2.107 1.252 -1.031 H5 7G9 36 7G9 H6 H6 H 0 1 N N N -25.686 5.484 5.183 6.475 1.206 -0.291 H6 7G9 37 7G9 H7 H7 H 0 1 N N N -25.004 4.962 3.605 6.294 -0.133 -1.450 H7 7G9 38 7G9 H8 H8 H 0 1 N N N -25.044 7.729 3.329 8.695 0.465 -1.011 H8 7G9 39 7G9 H9 H9 H 0 1 N N N -26.335 6.633 2.730 8.457 0.019 0.696 H9 7G9 40 7G9 H10 H10 H 0 1 N N N -21.444 9.007 -3.159 -2.763 0.256 -1.019 H10 7G9 41 7G9 H11 H11 H 0 1 N N N -24.871 6.385 -0.813 -7.226 0.531 1.068 H11 7G9 42 7G9 H12 H12 H 0 1 N N N -22.887 10.949 -2.933 -3.538 -2.053 -1.789 H12 7G9 43 7G9 H13 H13 H 0 1 N N N -18.745 5.068 2.047 -0.150 -0.703 0.837 H13 7G9 44 7G9 H14 H14 H 0 1 N N N -27.097 7.614 6.613 10.091 -1.786 0.451 H14 7G9 45 7G9 H15 H15 H 0 1 N N N -26.396 6.070 6.021 9.823 -2.993 -0.829 H15 7G9 46 7G9 H16 H16 H 0 1 N N N -25.361 7.531 6.162 10.328 -1.340 -1.255 H16 7G9 47 7G9 H17 H17 H 0 1 N N N -20.615 6.325 -3.921 -3.809 3.539 -0.266 H17 7G9 48 7G9 H18 H18 H 0 1 N N N -25.127 8.843 -0.993 -6.418 -1.615 0.175 H18 7G9 49 7G9 H19 H19 H 0 1 N N N -22.893 5.252 -1.714 -5.813 2.539 0.924 H19 7G9 50 7G9 H20 H20 H 0 1 N N N -22.838 12.977 -2.000 -4.455 -4.610 -1.946 H20 7G9 51 7G9 H21 H21 H 0 1 N N N -23.616 14.807 -0.920 -4.005 -5.544 0.925 H21 7G9 52 7G9 H22 H22 H 0 1 N N N -24.816 13.809 -0.031 -5.550 -5.606 0.043 H22 7G9 53 7G9 H23 H23 H 0 1 N N N -24.596 13.256 -2.245 -2.910 -4.548 -1.064 H23 7G9 54 7G9 H24 H24 H 0 1 N N N -23.059 13.530 0.214 -4.177 -6.602 -0.496 H24 7G9 55 # 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 7G9 F31 C1 SING N N 1 7G9 N19 C20 SING N N 2 7G9 N19 C6 SING N N 3 7G9 C21 C20 DOUB Y N 4 7G9 C21 C22 SING Y N 5 7G9 C20 C25 SING Y N 6 7G9 C1 C6 DOUB Y N 7 7G9 C1 C2 SING Y N 8 7G9 N26 C22 SING N N 9 7G9 N26 C27 SING N N 10 7G9 C22 C23 DOUB Y N 11 7G9 C6 N5 SING Y N 12 7G9 C25 C24 DOUB Y N 13 7G9 C2 N3 DOUB Y N 14 7G9 C28 C27 SING N N 15 7G9 C28 C29 SING N N 16 7G9 C23 C24 SING Y N 17 7G9 C27 O30 DOUB N N 18 7G9 N5 C4 DOUB Y N 19 7G9 N3 C4 SING Y N 20 7G9 C4 N7 SING N N 21 7G9 N7 C8 SING N N 22 7G9 C13 C8 DOUB Y N 23 7G9 C13 C12 SING Y N 24 7G9 C8 C9 SING Y N 25 7G9 C12 C11 DOUB Y N 26 7G9 C9 C10 DOUB Y N 27 7G9 C16 C15 SING N N 28 7G9 C16 O17 SING N N 29 7G9 C11 C10 SING Y N 30 7G9 C11 O14 SING N N 31 7G9 C15 O14 SING N N 32 7G9 O17 C18 SING N N 33 7G9 C2 H1 SING N N 34 7G9 C9 H2 SING N N 35 7G9 C10 H3 SING N N 36 7G9 C12 H4 SING N N 37 7G9 C13 H5 SING N N 38 7G9 C15 H6 SING N N 39 7G9 C15 H7 SING N N 40 7G9 C16 H8 SING N N 41 7G9 C16 H9 SING N N 42 7G9 C21 H10 SING N N 43 7G9 C24 H11 SING N N 44 7G9 N26 H12 SING N N 45 7G9 N7 H13 SING N N 46 7G9 C18 H14 SING N N 47 7G9 C18 H15 SING N N 48 7G9 C18 H16 SING N N 49 7G9 N19 H17 SING N N 50 7G9 C23 H18 SING N N 51 7G9 C25 H19 SING N N 52 7G9 C28 H20 SING N N 53 7G9 C29 H21 SING N N 54 7G9 C29 H22 SING N N 55 7G9 C28 H23 SING N N 56 7G9 C29 H24 SING N N 57 # 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 7G9 InChI InChI 1.03 "InChI=1S/C22H24FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)" 7G9 InChIKey InChI 1.03 PGJVJMYAHWTULI-UHFFFAOYSA-N 7G9 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1" 7G9 SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1" 7G9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)OCCOC)F" 7G9 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)OCCOC)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 7G9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7G9 "Create component" 2016-10-19 RCSB 7G9 "Other modification" 2016-12-01 RCSB 7G9 "Initial release" 2017-05-24 RCSB #