data_84R # _chem_comp.id 84R _chem_comp.name "3-azanyl-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 "C16 H16 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 328.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 84R _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 5XGI _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 84R C32 C1 C 0 1 Y N N 30.172 42.806 37.624 4.971 0.741 0.094 C32 84R 1 84R C34 C2 C 0 1 Y N N 29.812 42.661 38.959 3.956 1.679 -0.023 C34 84R 2 84R C26 C3 C 0 1 Y N N 31.248 44.535 39.615 2.323 -0.089 -0.004 C26 84R 3 84R C21 C4 C 0 1 Y N N 34.524 47.664 41.477 -1.114 -3.590 0.023 C21 84R 4 84R C15 C5 C 0 1 Y N N 31.497 46.119 42.959 -1.323 0.034 -0.217 C15 84R 5 84R O01 O1 O 0 1 N N N 29.337 45.532 46.527 -3.809 3.226 0.488 O01 84R 6 84R C02 C6 C 0 1 N N N 30.462 46.411 46.467 -4.393 1.923 0.568 C02 84R 7 84R C05 C7 C 0 1 N N N 30.504 47.069 45.094 -3.285 0.885 0.767 C05 84R 8 84R N08 N1 N 0 1 N N N 30.690 46.012 44.100 -2.315 0.994 -0.333 N08 84R 9 84R C09 C8 C 0 1 N N N 29.620 44.996 44.155 -1.737 2.345 -0.385 C09 84R 10 84R C12 C9 C 0 1 N N N 29.460 44.465 45.574 -2.860 3.368 -0.572 C12 84R 11 84R C16 C10 C 0 1 Y N N 32.687 46.890 42.764 -1.656 -1.331 -0.150 C16 84R 12 84R C17 C11 C 0 1 Y N N 33.353 46.848 41.518 -0.630 -2.273 -0.033 C17 84R 13 84R N18 N2 N 0 1 Y N N 32.926 46.103 40.459 0.642 -1.819 0.010 N18 84R 14 84R C19 C12 C 0 1 Y N N 31.802 45.401 40.682 0.908 -0.531 -0.056 C19 84R 15 84R N20 N3 N 0 1 Y N N 31.125 45.401 41.852 -0.047 0.387 -0.168 N20 84R 16 84R C23 C13 C 0 1 Y N N 34.750 48.314 42.662 -2.429 -3.723 -0.042 C23 84R 17 84R S25 S1 S 0 1 Y N N 33.565 47.945 43.824 -3.207 -2.156 -0.184 S25 84R 18 84R C27 C14 C 0 1 Y N N 30.340 43.498 39.936 2.633 1.268 -0.072 C27 84R 19 84R C29 C15 C 0 1 Y N N 31.607 44.660 38.249 3.344 -1.030 0.102 C29 84R 20 84R C31 C16 C 0 1 Y N N 31.075 43.810 37.258 4.667 -0.612 0.157 C31 84R 21 84R O35 O2 O 0 1 N N N 28.942 41.698 39.383 4.258 3.002 -0.088 O35 84R 22 84R N37 N4 N 0 1 N N N 31.442 43.967 35.930 5.692 -1.554 0.275 N37 84R 23 84R H1 H1 H 0 1 N N N 29.757 42.148 36.875 6.001 1.064 0.132 H1 84R 24 84R H2 H2 H 0 1 N N N 35.160 47.758 40.609 -0.454 -4.440 0.109 H2 84R 25 84R H3 H3 H 0 1 N N N 31.387 45.838 46.630 -5.083 1.884 1.411 H3 84R 26 84R H4 H4 H 0 1 N N N 30.368 47.184 47.244 -4.932 1.708 -0.354 H4 84R 27 84R H5 H5 H 0 1 N N N 31.341 47.781 45.045 -2.781 1.068 1.716 H5 84R 28 84R H6 H6 H 0 1 N N N 29.560 47.600 44.904 -3.719 -0.115 0.772 H6 84R 29 84R H7 H7 H 0 1 N N N 28.673 45.450 43.830 -1.208 2.551 0.546 H7 84R 30 84R H8 H8 H 0 1 N N N 29.877 44.163 43.484 -1.041 2.411 -1.222 H8 84R 31 84R H9 H9 H 0 1 N N N 28.557 43.839 45.621 -3.354 3.195 -1.528 H9 84R 32 84R H10 H10 H 0 1 N N N 30.341 43.858 45.829 -2.442 4.374 -0.555 H10 84R 33 84R H11 H11 H 0 1 N N N 35.581 48.981 42.837 -2.953 -4.667 -0.012 H11 84R 34 84R H12 H12 H 0 1 N N N 30.050 43.353 40.966 1.844 1.999 -0.162 H12 84R 35 84R H13 H13 H 0 1 N N N 32.308 45.429 37.959 3.107 -2.082 0.155 H13 84R 36 84R H14 H14 H 0 1 N N N 28.828 41.765 40.324 4.396 3.330 -0.988 H14 84R 37 84R H15 H15 H 0 1 N N N 32.089 44.725 35.850 6.616 -1.262 0.312 H15 84R 38 84R H16 H16 H 0 1 N N N 31.872 43.126 35.601 5.479 -2.499 0.318 H16 84R 39 # 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 84R N37 C31 SING N N 1 84R C31 C32 DOUB Y N 2 84R C31 C29 SING Y N 3 84R C32 C34 SING Y N 4 84R C29 C26 DOUB Y N 5 84R C34 O35 SING N N 6 84R C34 C27 DOUB Y N 7 84R C26 C27 SING Y N 8 84R C26 C19 SING N N 9 84R N18 C19 DOUB Y N 10 84R N18 C17 SING Y N 11 84R C19 N20 SING Y N 12 84R C21 C17 SING Y N 13 84R C21 C23 DOUB Y N 14 84R C17 C16 DOUB Y N 15 84R N20 C15 DOUB Y N 16 84R C23 S25 SING Y N 17 84R C16 C15 SING Y N 18 84R C16 S25 SING Y N 19 84R C15 N08 SING N N 20 84R N08 C09 SING N N 21 84R N08 C05 SING N N 22 84R C09 C12 SING N N 23 84R C05 C02 SING N N 24 84R C12 O01 SING N N 25 84R C02 O01 SING N N 26 84R C32 H1 SING N N 27 84R C21 H2 SING N N 28 84R C02 H3 SING N N 29 84R C02 H4 SING N N 30 84R C05 H5 SING N N 31 84R C05 H6 SING N N 32 84R C09 H7 SING N N 33 84R C09 H8 SING N N 34 84R C12 H9 SING N N 35 84R C12 H10 SING N N 36 84R C23 H11 SING N N 37 84R C27 H12 SING N N 38 84R C29 H13 SING N N 39 84R O35 H14 SING N N 40 84R N37 H15 SING N N 41 84R N37 H16 SING N N 42 # 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 84R InChI InChI 1.03 "InChI=1S/C16H16N4O2S/c17-11-7-10(8-12(21)9-11)15-18-13-1-6-23-14(13)16(19-15)20-2-4-22-5-3-20/h1,6-9,21H,2-5,17H2" 84R InChIKey InChI 1.03 GTKGIORNQYOWBR-UHFFFAOYSA-N 84R SMILES_CANONICAL CACTVS 3.385 "Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4" 84R SMILES CACTVS 3.385 "Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4" 84R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N" 84R SMILES "OpenEye OEToolkits" 2.0.6 "c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N" # 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 84R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-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 84R "Create component" 2017-04-19 RCSB 84R "Initial release" 2018-04-25 RCSB #