data_N6Z # _chem_comp.id N6Z _chem_comp.name "~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 F2 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-14 _chem_comp.pdbx_modified_date 2020-02-28 _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 509.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N6Z _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 6TFP _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 N6Z C2 C1 C 0 1 Y N N 13.204 7.876 34.834 -2.955 -4.272 0.443 C2 N6Z 1 N6Z C11 C2 C 0 1 Y N N 9.219 13.044 34.193 0.945 0.167 -1.906 C11 N6Z 2 N6Z C12 C3 C 0 1 Y N N 10.111 13.115 35.270 -0.310 0.194 -2.488 C12 N6Z 3 N6Z C13 C4 C 0 1 Y N N 11.055 12.097 35.450 -1.332 -0.584 -1.973 C13 N6Z 4 N6Z C15 C5 C 0 1 N N N 14.034 12.747 34.053 -3.448 0.558 0.760 C15 N6Z 5 N6Z C16 C6 C 0 1 N N N 10.408 9.878 32.337 0.425 -2.303 0.916 C16 N6Z 6 N6Z C19 C7 C 0 1 N N N 7.057 11.762 32.367 3.317 0.342 -0.429 C19 N6Z 7 N6Z C20 C8 C 0 1 Y N N 6.207 11.926 31.131 4.699 0.257 0.084 C20 N6Z 8 N6Z C22 C9 C 0 1 Y N N 5.109 11.075 30.908 5.594 1.311 -0.127 C22 N6Z 9 N6Z C23 C10 C 0 1 Y N N 4.319 11.227 29.758 6.886 1.223 0.357 C23 N6Z 10 N6Z C24 C11 C 0 1 Y N N 4.648 12.210 28.789 7.293 0.097 1.047 C24 N6Z 11 N6Z C25 C12 C 0 1 Y N N 5.751 13.055 29.020 6.412 -0.950 1.259 C25 N6Z 12 N6Z C26 C13 C 0 1 Y N N 6.514 12.929 30.192 5.118 -0.875 0.787 C26 N6Z 13 N6Z C28 C14 C 0 1 N N N 3.772 12.349 27.529 8.705 0.005 1.566 C28 N6Z 14 N6Z C29 C15 C 0 1 N N N 3.516 11.039 26.747 9.840 0.088 0.544 C29 N6Z 15 N6Z C30 C16 C 0 1 N N N 2.339 11.772 27.434 9.570 1.264 1.486 C30 N6Z 16 N6Z N1 N1 N 0 1 Y N N 12.163 8.729 34.635 -1.990 -3.524 -0.048 N1 N6Z 17 N6Z N3 N2 N 0 1 Y N N 14.443 8.334 35.146 -4.156 -3.790 0.694 N3 N6Z 18 N6Z C4 C17 C 0 1 Y N N 14.665 9.668 35.305 -4.442 -2.512 0.464 C4 N6Z 19 N6Z C5 C18 C 0 1 Y N N 13.627 10.576 35.053 -3.446 -1.677 -0.053 C5 N6Z 20 N6Z C6 C19 C 0 1 Y N N 12.330 10.084 34.758 -2.191 -2.233 -0.313 C6 N6Z 21 N6Z C7 C20 C 0 1 Y N N 11.189 11.033 34.525 -1.098 -1.398 -0.866 C7 N6Z 22 N6Z N8 N3 N 0 1 N N N 15.886 10.143 35.636 -5.710 -2.015 0.732 N8 N6Z 23 N6Z C9 C21 C 0 1 Y N N 10.323 10.988 33.397 0.166 -1.425 -0.281 C9 N6Z 24 N6Z C10 C22 C 0 1 Y N N 9.297 11.944 33.307 1.187 -0.646 -0.805 C10 N6Z 25 N6Z O14 O1 O 0 1 N N N 13.900 11.928 35.229 -3.695 -0.364 -0.304 O14 N6Z 26 N6Z N17 N4 N 0 1 N N N 8.382 11.963 32.231 2.458 -0.676 -0.224 N17 N6Z 27 N6Z F18 F1 F 0 1 N N N 9.986 14.067 36.193 -0.539 0.983 -3.560 F18 N6Z 28 N6Z O21 O2 O 0 1 N N N 6.524 11.405 33.415 2.954 1.331 -1.036 O21 N6Z 29 N6Z F27 F2 F 0 1 N N N 4.803 10.139 31.807 5.196 2.412 -0.802 F27 N6Z 30 N6Z C31 C23 C 0 1 N N N 13.851 14.166 34.625 -3.783 1.976 0.293 C31 N6Z 31 N6Z N32 N5 N 0 1 N N N 13.458 15.146 33.598 -5.220 2.073 0.022 N32 N6Z 32 N6Z C33 C24 C 0 1 N N N 14.448 15.775 32.895 -6.068 2.438 1.003 C33 N6Z 33 N6Z C34 C25 C 0 1 N N N 12.038 15.483 33.403 -5.734 1.775 -1.317 C34 N6Z 34 N6Z O35 O3 O 0 1 N N N 15.632 15.453 33.069 -5.642 2.685 2.112 O35 N6Z 35 N6Z C36 C26 C 0 1 N N N 14.178 16.837 31.864 -7.545 2.538 0.724 C36 N6Z 36 N6Z C37 C27 C 0 1 N N N 13.905 16.532 30.436 -8.278 2.967 1.997 C37 N6Z 37 N6Z H1 H1 H 0 1 N N N 13.041 6.812 34.742 -2.758 -5.315 0.642 H1 N6Z 38 N6Z H2 H2 H 0 1 N N N 8.482 13.818 34.041 1.740 0.775 -2.311 H2 N6Z 39 N6Z H3 H3 H 0 1 N N N 11.698 12.124 36.317 -2.311 -0.560 -2.429 H3 N6Z 40 N6Z H4 H4 H 0 1 N N N 13.256 12.512 33.312 -4.071 0.300 1.616 H4 N6Z 41 N6Z H5 H5 H 0 1 N N N 15.026 12.627 33.594 -2.397 0.508 1.047 H5 N6Z 42 N6Z H6 H6 H 0 1 N N N 11.071 10.200 31.520 0.677 -3.309 0.582 H6 N6Z 43 N6Z H7 H7 H 0 1 N N N 10.810 8.963 32.796 1.254 -1.894 1.494 H7 N6Z 44 N6Z H8 H8 H 0 1 N N N 9.404 9.676 31.936 -0.469 -2.340 1.539 H8 N6Z 45 N6Z H9 H9 H 0 1 N N N 3.457 10.593 29.610 7.578 2.036 0.196 H9 N6Z 46 N6Z H10 H10 H 0 1 N N N 6.012 13.806 28.289 6.738 -1.827 1.798 H10 N6Z 47 N6Z H11 H11 H 0 1 N N N 7.338 13.603 30.373 4.433 -1.692 0.954 H11 N6Z 48 N6Z H12 H12 H 0 1 N N N 3.966 13.239 26.912 8.848 -0.650 2.425 H12 N6Z 49 N6Z H13 H13 H 0 1 N N N 3.876 10.080 27.148 10.730 -0.513 0.731 H13 N6Z 50 N6Z H14 H14 H 0 1 N N N 3.593 11.030 25.650 9.566 0.209 -0.504 H14 N6Z 51 N6Z H15 H15 H 0 1 N N N 1.579 12.284 26.825 9.118 2.158 1.057 H15 N6Z 52 N6Z H16 H16 H 0 1 N N N 1.862 11.334 28.323 10.283 1.437 2.292 H16 N6Z 53 N6Z H17 H17 H 0 1 N N N 16.527 9.381 35.730 -6.395 -2.600 1.090 H17 N6Z 54 N6Z H18 H18 H 0 1 N N N 16.208 10.763 34.920 -5.911 -1.081 0.561 H18 N6Z 55 N6Z H19 H19 H 0 1 N N N 8.739 12.136 31.313 2.722 -1.429 0.328 H19 N6Z 56 N6Z H20 H20 H 0 1 N N N 14.801 14.489 35.075 -3.512 2.688 1.072 H20 N6Z 57 N6Z H21 H21 H 0 1 N N N 13.070 14.135 35.399 -3.225 2.201 -0.615 H21 N6Z 58 N6Z H22 H22 H 0 1 N N N 11.419 14.860 34.065 -5.978 0.715 -1.385 H22 N6Z 59 N6Z H23 H23 H 0 1 N N N 11.877 16.545 33.642 -6.630 2.367 -1.503 H23 N6Z 60 N6Z H24 H24 H 0 1 N N N 11.757 15.296 32.356 -4.975 2.021 -2.061 H24 N6Z 61 N6Z H25 H25 H 0 1 N N N 15.060 17.495 31.869 -7.717 3.276 -0.060 H25 N6Z 62 N6Z H26 H26 H 0 1 N N N 13.302 17.395 32.227 -7.920 1.568 0.398 H26 N6Z 63 N6Z H27 H27 H 0 1 N N N 13.740 17.470 29.885 -8.105 2.230 2.781 H27 N6Z 64 N6Z H28 H28 H 0 1 N N N 14.765 16.000 30.004 -7.903 3.938 2.322 H28 N6Z 65 N6Z H29 H29 H 0 1 N N N 13.008 15.900 30.361 -9.346 3.040 1.794 H29 N6Z 66 # # 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 N6Z C29 C30 SING N N 1 N6Z C29 C28 SING N N 2 N6Z C30 C28 SING N N 3 N6Z C28 C24 SING N N 4 N6Z C24 C25 DOUB Y N 5 N6Z C24 C23 SING Y N 6 N6Z C25 C26 SING Y N 7 N6Z C23 C22 DOUB Y N 8 N6Z C26 C20 DOUB Y N 9 N6Z C37 C36 SING N N 10 N6Z C22 C20 SING Y N 11 N6Z C22 F27 SING N N 12 N6Z C20 C19 SING N N 13 N6Z C36 C33 SING N N 14 N6Z N17 C19 SING N N 15 N6Z N17 C10 SING N N 16 N6Z C16 C9 SING N N 17 N6Z C19 O21 DOUB N N 18 N6Z C33 O35 DOUB N N 19 N6Z C33 N32 SING N N 20 N6Z C10 C9 DOUB Y N 21 N6Z C10 C11 SING Y N 22 N6Z C9 C7 SING Y N 23 N6Z C34 N32 SING N N 24 N6Z N32 C31 SING N N 25 N6Z C15 C31 SING N N 26 N6Z C15 O14 SING N N 27 N6Z C11 C12 DOUB Y N 28 N6Z C7 C6 SING N N 29 N6Z C7 C13 DOUB Y N 30 N6Z N1 C6 DOUB Y N 31 N6Z N1 C2 SING Y N 32 N6Z C6 C5 SING Y N 33 N6Z C2 N3 DOUB Y N 34 N6Z C5 O14 SING N N 35 N6Z C5 C4 DOUB Y N 36 N6Z N3 C4 SING Y N 37 N6Z C12 C13 SING Y N 38 N6Z C12 F18 SING N N 39 N6Z C4 N8 SING N N 40 N6Z C2 H1 SING N N 41 N6Z C11 H2 SING N N 42 N6Z C13 H3 SING N N 43 N6Z C15 H4 SING N N 44 N6Z C15 H5 SING N N 45 N6Z C16 H6 SING N N 46 N6Z C16 H7 SING N N 47 N6Z C16 H8 SING N N 48 N6Z C23 H9 SING N N 49 N6Z C25 H10 SING N N 50 N6Z C26 H11 SING N N 51 N6Z C28 H12 SING N N 52 N6Z C29 H13 SING N N 53 N6Z C29 H14 SING N N 54 N6Z C30 H15 SING N N 55 N6Z C30 H16 SING N N 56 N6Z N8 H17 SING N N 57 N6Z N8 H18 SING N N 58 N6Z N17 H19 SING N N 59 N6Z C31 H20 SING N N 60 N6Z C31 H21 SING N N 61 N6Z C34 H22 SING N N 62 N6Z C34 H23 SING N N 63 N6Z C34 H24 SING N N 64 N6Z C36 H25 SING N N 65 N6Z C36 H26 SING N N 66 N6Z C37 H27 SING N N 67 N6Z C37 H28 SING N N 68 N6Z C37 H29 SING N N 69 # # 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 N6Z InChI InChI 1.03 "InChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)" N6Z InChIKey InChI 1.03 CTBIYDHGUMTQNM-UHFFFAOYSA-N N6Z SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C" N6Z SMILES CACTVS 3.385 "CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C" N6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(C)CCOc1c(ncnc1N)c2cc(cc(c2C)NC(=O)c3ccc(cc3F)C4CC4)F" N6Z SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(C)CCOc1c(ncnc1N)c2cc(cc(c2C)NC(=O)c3ccc(cc3F)C4CC4)F" # _pdbx_chem_comp_identifier.comp_id N6Z _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}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N6Z "Create component" 2019-11-14 PDBE N6Z "Initial release" 2020-03-04 RCSB ##