data_84U # _chem_comp.id 84U _chem_comp.name "3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-19 _chem_comp.pdbx_modified_date 2018-04-20 _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 436.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 84U _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 5XGH _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 84U O01 O1 O 0 1 N N N 28.250 45.858 46.381 -6.972 1.977 0.716 O01 84U 1 84U C02 C1 C 0 1 N N N 29.455 46.625 46.351 -7.112 0.554 0.767 C02 84U 2 84U C05 C2 C 0 1 N N N 29.575 47.362 45.021 -5.726 -0.086 0.883 C05 84U 3 84U N08 N1 N 0 1 N N N 29.586 46.375 43.939 -4.894 0.352 -0.247 N08 84U 4 84U C09 C3 C 0 1 N N N 28.408 45.481 43.974 -4.773 1.817 -0.268 C09 84U 5 84U C12 C4 C 0 1 N N N 28.232 44.859 45.355 -6.168 2.438 -0.373 C12 84U 6 84U C15 C5 C 0 1 Y N N 30.366 46.459 42.775 -3.646 -0.249 -0.207 C15 84U 7 84U C16 C6 C 0 1 Y N N 31.505 47.294 42.501 -3.529 -1.650 -0.181 C16 84U 8 84U C17 C7 C 0 1 Y N N 32.138 47.205 41.247 -2.255 -2.222 -0.141 C17 84U 9 84U N18 N2 N 0 1 Y N N 31.728 46.360 40.269 -1.189 -1.391 -0.128 N18 84U 10 84U C19 C8 C 0 1 Y N N 30.669 45.586 40.551 -1.345 -0.084 -0.153 C19 84U 11 84U N20 N3 N 0 1 Y N N 30.014 45.631 41.727 -2.544 0.488 -0.198 N20 84U 12 84U C21 C9 C 0 1 Y N N 33.254 48.081 41.090 -2.297 -3.626 -0.118 C21 84U 13 84U C23 C10 C 0 1 Y N N 33.480 48.837 42.207 -3.506 -4.166 -0.139 C23 84U 14 84U S25 S1 S 0 1 Y N N 32.353 48.489 43.430 -4.743 -2.921 -0.189 S25 84U 15 84U C26 C11 C 0 1 Y N N 30.181 44.655 39.504 -0.140 0.781 -0.137 C26 84U 16 84U C27 C12 C 0 1 Y N N 29.143 43.714 39.689 -0.276 2.167 -0.162 C27 84U 17 84U C29 C13 C 0 1 Y N N 30.765 44.688 38.220 1.128 0.209 -0.091 C29 84U 18 84U C31 C14 C 0 1 Y N N 30.390 43.865 37.142 2.253 1.021 -0.071 C31 84U 19 84U C32 C15 C 0 1 Y N N 29.349 42.951 37.372 2.114 2.402 -0.096 C32 84U 20 84U C34 C16 C 0 1 Y N N 28.740 42.879 38.635 0.851 2.973 -0.148 C34 84U 21 84U O35 O2 O 0 1 N N N 27.730 41.989 38.880 0.719 4.326 -0.173 O35 84U 22 84U N37 N4 N 0 1 N N N 31.073 44.032 35.940 3.527 0.448 -0.019 N37 84U 23 84U C39 C17 C 0 1 N N N 31.032 45.255 35.162 4.714 1.306 0.009 C39 84U 24 84U C42 C18 C 0 1 Y N N 31.929 46.412 35.598 5.952 0.447 0.064 C42 84U 25 84U C43 C19 C 0 1 Y N N 31.509 47.372 36.556 6.560 0.036 -1.108 C43 84U 26 84U C45 C20 C 0 1 Y N N 32.339 48.430 36.953 7.695 -0.751 -1.059 C45 84U 27 84U C47 C21 C 0 1 Y N N 33.605 48.558 36.380 8.224 -1.127 0.165 C47 84U 28 84U C48 C22 C 0 1 Y N N 34.046 47.637 35.422 7.614 -0.714 1.337 C48 84U 29 84U C50 C23 C 0 1 Y N N 33.212 46.573 35.032 6.482 0.077 1.286 C50 84U 30 84U F52 F1 F 0 1 N N N 34.397 49.573 36.754 9.333 -1.896 0.214 F52 84U 31 84U H1 H1 H 0 1 N N N 30.317 45.953 46.473 -7.714 0.278 1.633 H1 84U 32 84U H2 H2 H 0 1 N N N 29.441 47.357 47.172 -7.600 0.204 -0.142 H2 84U 33 84U H3 H3 H 0 1 N N N 30.509 47.943 45.002 -5.260 0.223 1.819 H3 84U 34 84U H4 H4 H 0 1 N N N 28.719 48.041 44.895 -5.823 -1.171 0.866 H4 84U 35 84U H5 H5 H 0 1 N N N 27.508 46.062 43.724 -4.291 2.156 0.649 H5 84U 36 84U H6 H6 H 0 1 N N N 28.543 44.679 43.233 -4.174 2.120 -1.128 H6 84U 37 84U H7 H7 H 0 1 N N N 27.269 44.328 45.389 -6.628 2.142 -1.316 H7 84U 38 84U H8 H8 H 0 1 N N N 29.051 44.146 45.534 -6.088 3.524 -0.331 H8 84U 39 84U H9 H9 H 0 1 N N N 33.851 48.140 40.192 -1.401 -4.226 -0.087 H9 84U 40 84U H10 H10 H 0 1 N N N 34.274 49.563 42.300 -3.703 -5.227 -0.126 H10 84U 41 84U H11 H11 H 0 1 N N N 28.656 43.637 40.650 -1.259 2.614 -0.194 H11 84U 42 84U H12 H12 H 0 1 N N N 31.560 45.399 38.052 1.237 -0.866 -0.071 H12 84U 43 84U H13 H13 H 0 1 N N N 29.016 42.302 36.576 2.991 3.033 -0.080 H13 84U 44 84U H14 H14 H 0 1 N N N 27.440 42.079 39.780 0.710 4.703 -1.063 H14 84U 45 84U H15 H15 H 0 1 N N N 30.740 43.310 35.333 3.624 -0.516 -0.001 H15 84U 46 84U H16 H16 H 0 1 N N N 29.995 45.620 35.181 4.739 1.921 -0.890 H16 84U 47 84U H17 H17 H 0 1 N N N 31.311 44.996 34.130 4.679 1.948 0.888 H17 84U 48 84U H18 H18 H 0 1 N N N 30.524 47.285 36.990 6.147 0.329 -2.062 H18 84U 49 84U H19 H19 H 0 1 N N N 32.002 49.139 37.695 8.170 -1.072 -1.974 H19 84U 50 84U H20 H20 H 0 1 N N N 35.027 47.743 34.982 8.025 -1.007 2.292 H20 84U 51 84U H21 H21 H 0 1 N N N 33.558 45.870 34.289 6.006 0.399 2.200 H21 84U 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 84U C50 C48 DOUB Y N 1 84U C50 C42 SING Y N 2 84U C39 C42 SING N N 3 84U C39 N37 SING N N 4 84U C48 C47 SING Y N 5 84U C42 C43 DOUB Y N 6 84U N37 C31 SING N N 7 84U C47 F52 SING N N 8 84U C47 C45 DOUB Y N 9 84U C43 C45 SING Y N 10 84U C31 C32 DOUB Y N 11 84U C31 C29 SING Y N 12 84U C32 C34 SING Y N 13 84U C29 C26 DOUB Y N 14 84U C34 O35 SING N N 15 84U C34 C27 DOUB Y N 16 84U C26 C27 SING Y N 17 84U C26 C19 SING N N 18 84U N18 C19 DOUB Y N 19 84U N18 C17 SING Y N 20 84U C19 N20 SING Y N 21 84U C21 C17 SING Y N 22 84U C21 C23 DOUB Y N 23 84U C17 C16 DOUB Y N 24 84U N20 C15 DOUB Y N 25 84U C23 S25 SING Y N 26 84U C16 C15 SING Y N 27 84U C16 S25 SING Y N 28 84U C15 N08 SING N N 29 84U N08 C09 SING N N 30 84U N08 C05 SING N N 31 84U C09 C12 SING N N 32 84U C05 C02 SING N N 33 84U C12 O01 SING N N 34 84U C02 O01 SING N N 35 84U C02 H1 SING N N 36 84U C02 H2 SING N N 37 84U C05 H3 SING N N 38 84U C05 H4 SING N N 39 84U C09 H5 SING N N 40 84U C09 H6 SING N N 41 84U C12 H7 SING N N 42 84U C12 H8 SING N N 43 84U C21 H9 SING N N 44 84U C23 H10 SING N N 45 84U C27 H11 SING N N 46 84U C29 H12 SING N N 47 84U C32 H13 SING N N 48 84U O35 H14 SING N N 49 84U N37 H15 SING N N 50 84U C39 H16 SING N N 51 84U C39 H17 SING N N 52 84U C43 H18 SING N N 53 84U C45 H19 SING N N 54 84U C48 H20 SING N N 55 84U C50 H21 SING N N 56 # 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 84U InChI InChI 1.03 "InChI=1S/C23H21FN4O2S/c24-17-3-1-15(2-4-17)14-25-18-11-16(12-19(29)13-18)22-26-20-5-10-31-21(20)23(27-22)28-6-8-30-9-7-28/h1-5,10-13,25,29H,6-9,14H2" 84U InChIKey InChI 1.03 JKIPVCWQBMEVLI-UHFFFAOYSA-N 84U SMILES_CANONICAL CACTVS 3.385 "Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5" 84U SMILES CACTVS 3.385 "Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5" 84U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)F" 84U SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)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 84U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 84U "Create component" 2017-04-19 RCSB 84U "Initial release" 2018-04-25 RCSB #