data_A0T # _chem_comp.id A0T _chem_comp.name "[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 F4 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-09 _chem_comp.pdbx_modified_date 2017-10-20 _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 443.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0T _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 5OP4 _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 A0T C01 C1 C 0 1 N N N 3.481 -6.096 16.371 7.189 2.549 -0.273 C01 A0T 1 A0T C02 C2 C 0 1 N N N 3.822 -5.767 17.811 5.691 2.291 -0.100 C02 A0T 2 A0T N03 N1 N 0 1 N N N 4.936 -4.825 17.902 5.430 0.853 -0.190 N03 A0T 3 A0T C04 C3 C 0 1 Y N N 4.811 -3.759 18.627 4.136 0.375 -0.062 C04 A0T 4 A0T C05 C4 C 0 1 Y N N 5.851 -2.825 18.851 3.875 -0.995 -0.146 C05 A0T 5 A0T C06 C5 C 0 1 Y N N 5.588 -1.700 19.603 2.569 -1.426 -0.012 C06 A0T 6 A0T N07 N2 N 0 1 Y N N 4.356 -1.603 20.079 1.610 -0.535 0.190 N07 A0T 7 A0T C08 C6 C 0 1 Y N N 3.410 -2.543 19.919 1.886 0.758 0.266 C08 A0T 8 A0T N09 N3 N 0 1 Y N N 3.616 -3.619 19.179 3.125 1.212 0.148 N09 A0T 9 A0T N10 N4 N 0 1 N N N 2.232 -2.330 20.491 0.855 1.658 0.478 N10 A0T 10 A0T C11 C7 C 0 1 Y N N 1.067 -3.077 20.333 -0.452 1.197 0.631 C11 A0T 11 A0T C12 C8 C 0 1 Y N N 0.835 -3.943 19.245 -0.689 -0.020 1.258 C12 A0T 12 A0T C13 C9 C 0 1 Y N N -0.422 -4.582 19.179 -1.981 -0.480 1.412 C13 A0T 13 A0T C14 C10 C 0 1 Y N N -1.406 -4.403 20.124 -3.055 0.281 0.935 C14 A0T 14 A0T C15 C11 C 0 1 Y N N -1.183 -3.529 21.174 -2.815 1.506 0.304 C15 A0T 15 A0T C16 C12 C 0 1 Y N N 0.059 -2.887 21.305 -1.521 1.962 0.159 C16 A0T 16 A0T O17 O1 O 0 1 N N N 0.322 -2.024 22.349 -1.285 3.156 -0.449 O17 A0T 17 A0T C18 C13 C 0 1 N N N -0.586 -2.082 23.458 -2.425 3.886 -0.908 C18 A0T 18 A0T C19 C14 C 0 1 N N N -2.790 -5.094 20.000 -4.436 -0.208 1.096 C19 A0T 19 A0T O20 O2 O 0 1 N N N -3.762 -4.368 19.744 -4.828 -0.572 2.188 O20 A0T 20 A0T N21 N5 N 0 1 N N N -3.065 -6.377 20.345 -5.264 -0.252 0.034 N21 A0T 21 A0T C22 C15 C 0 1 N N N -4.466 -6.775 20.670 -6.620 -0.812 0.153 C22 A0T 22 A0T C23 C16 C 0 1 N N N -4.589 -6.875 22.200 -6.820 -1.836 -0.971 C23 A0T 23 A0T O24 O3 O 0 1 N N N -3.699 -7.966 22.590 -6.491 -1.230 -2.224 O24 A0T 24 A0T C25 C17 C 0 1 N N N -2.310 -7.978 22.050 -5.127 -0.816 -2.333 C25 A0T 25 A0T C26 C18 C 0 1 N N N -2.033 -7.378 20.659 -4.842 0.265 -1.278 C26 A0T 26 A0T C28 C19 C 0 1 N N N 7.234 -2.965 18.228 4.992 -1.979 -0.378 C28 A0T 27 A0T F27 F1 F 0 1 N N N -0.748 -5.414 18.208 -2.209 -1.664 2.021 F27 A0T 28 A0T F29 F2 F 0 1 N N N 7.130 -2.889 16.860 5.624 -1.690 -1.592 F29 A0T 29 A0T F30 F3 F 0 1 N N N 7.763 -4.138 18.661 5.920 -1.885 0.665 F30 A0T 30 A0T F31 F4 F 0 1 N N N 7.966 -1.961 18.593 4.469 -3.276 -0.421 F31 A0T 31 A0T H1 H1 H 0 1 N N N 2.641 -6.805 16.346 7.740 2.030 0.511 H1 A0T 32 A0T H2 H2 H 0 1 N N N 3.199 -5.174 15.841 7.511 2.181 -1.247 H2 A0T 33 A0T H3 H3 H 0 1 N N N 4.356 -6.547 15.881 7.384 3.619 -0.206 H3 A0T 34 A0T H4 H4 H 0 1 N N N 2.939 -5.322 18.294 5.370 2.659 0.875 H4 A0T 35 A0T H5 H5 H 0 1 N N N 4.097 -6.695 18.333 5.140 2.811 -0.884 H5 A0T 36 A0T H6 H6 H 0 1 N N N 5.718 -5.333 18.264 6.162 0.235 -0.338 H6 A0T 37 A0T H7 H7 H 0 1 N N N 6.338 -0.946 19.792 2.333 -2.478 -0.073 H7 A0T 38 A0T H8 H8 H 0 1 N N N 2.174 -1.543 21.106 1.042 2.609 0.521 H8 A0T 39 A0T H9 H9 H 0 1 N N N 1.590 -4.111 18.491 0.140 -0.607 1.626 H9 A0T 40 A0T H10 H10 H 0 1 N N N -1.966 -3.340 21.894 -3.641 2.096 -0.065 H10 A0T 41 A0T H11 H11 H 0 1 N N N -0.278 -1.355 24.223 -2.970 3.288 -1.638 H11 A0T 42 A0T H12 H12 H 0 1 N N N -1.602 -1.842 23.112 -3.076 4.111 -0.064 H12 A0T 43 A0T H13 H13 H 0 1 N N N -0.575 -3.094 23.889 -2.097 4.817 -1.372 H13 A0T 44 A0T H14 H14 H 0 1 N N N -5.167 -6.019 20.288 -6.731 -1.302 1.120 H14 A0T 45 A0T H15 H15 H 0 1 N N N -4.693 -7.749 20.213 -7.356 -0.014 0.058 H15 A0T 46 A0T H16 H16 H 0 1 N N N -4.274 -5.933 22.674 -6.172 -2.695 -0.801 H16 A0T 47 A0T H17 H17 H 0 1 N N N -5.626 -7.102 22.489 -7.860 -2.161 -0.986 H17 A0T 48 A0T H18 H18 H 0 1 N N N -1.989 -9.030 22.015 -4.472 -1.672 -2.167 H18 A0T 49 A0T H19 H19 H 0 1 N N N -1.683 -7.427 22.767 -4.949 -0.409 -3.328 H19 A0T 50 A0T H20 H20 H 0 1 N N N -2.055 -8.177 19.903 -5.402 1.169 -1.514 H20 A0T 51 A0T H21 H21 H 0 1 N N N -1.043 -6.898 20.657 -3.775 0.488 -1.258 H21 A0T 52 # 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 A0T C01 C02 SING N N 1 A0T F29 C28 SING N N 2 A0T C02 N03 SING N N 3 A0T N03 C04 SING N N 4 A0T F27 C13 SING N N 5 A0T C28 F31 SING N N 6 A0T C28 F30 SING N N 7 A0T C28 C05 SING N N 8 A0T C04 C05 DOUB Y N 9 A0T C04 N09 SING Y N 10 A0T C05 C06 SING Y N 11 A0T N09 C08 DOUB Y N 12 A0T C13 C12 DOUB Y N 13 A0T C13 C14 SING Y N 14 A0T C12 C11 SING Y N 15 A0T C06 N07 DOUB Y N 16 A0T O20 C19 DOUB N N 17 A0T C08 N07 SING Y N 18 A0T C08 N10 SING N N 19 A0T C19 C14 SING N N 20 A0T C19 N21 SING N N 21 A0T C14 C15 DOUB Y N 22 A0T C11 N10 SING N N 23 A0T C11 C16 DOUB Y N 24 A0T N21 C26 SING N N 25 A0T N21 C22 SING N N 26 A0T C26 C25 SING N N 27 A0T C22 C23 SING N N 28 A0T C15 C16 SING Y N 29 A0T C16 O17 SING N N 30 A0T C25 O24 SING N N 31 A0T C23 O24 SING N N 32 A0T O17 C18 SING N N 33 A0T C01 H1 SING N N 34 A0T C01 H2 SING N N 35 A0T C01 H3 SING N N 36 A0T C02 H4 SING N N 37 A0T C02 H5 SING N N 38 A0T N03 H6 SING N N 39 A0T C06 H7 SING N N 40 A0T N10 H8 SING N N 41 A0T C12 H9 SING N N 42 A0T C15 H10 SING N N 43 A0T C18 H11 SING N N 44 A0T C18 H12 SING N N 45 A0T C18 H13 SING N N 46 A0T C22 H14 SING N N 47 A0T C22 H15 SING N N 48 A0T C23 H16 SING N N 49 A0T C23 H17 SING N N 50 A0T C25 H18 SING N N 51 A0T C25 H19 SING N N 52 A0T C26 H20 SING N N 53 A0T C26 H21 SING N N 54 # 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 A0T InChI InChI 1.03 "InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)" A0T InChIKey InChI 1.03 XCFLWTZSJYBCPF-UHFFFAOYSA-N A0T SMILES_CANONICAL CACTVS 3.385 "CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F" A0T SMILES CACTVS 3.385 "CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F" A0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNc1c(cnc(n1)Nc2cc(c(cc2OC)C(=O)N3CCOCC3)F)C(F)(F)F" A0T SMILES "OpenEye OEToolkits" 2.0.6 "CCNc1c(cnc(n1)Nc2cc(c(cc2OC)C(=O)N3CCOCC3)F)C(F)(F)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 A0T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A0T "Create component" 2017-08-09 EBI A0T "Initial release" 2017-10-25 RCSB #