data_5J6 # _chem_comp.id 5J6 _chem_comp.name "methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 Br F N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NVR10-001E2 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 493.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5J6 _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 5E0I _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 5J6 F1 F1 F 0 1 N N N 153.513 -60.858 128.176 -5.799 -2.371 -0.104 F31 5J6 1 5J6 C27 C1 C 0 1 Y N N 152.850 -60.302 127.167 -4.576 -1.827 0.080 C27 5J6 2 5J6 C26 C2 C 0 1 Y N N 153.472 -59.360 126.395 -4.083 -0.912 -0.836 C26 5J6 3 5J6 C25 C3 C 0 1 Y N N 152.773 -58.713 125.357 -2.834 -0.353 -0.652 C25 5J6 4 5J6 BR1 BR1 BR 0 0 N N N 153.683 -57.414 124.369 -2.162 0.896 -1.902 BR30 5J6 5 5J6 C28 C4 C 0 1 Y N N 151.504 -60.635 126.922 -3.822 -2.182 1.188 C28 5J6 6 5J6 C29 C5 C 0 1 Y N N 150.812 -59.992 125.871 -2.573 -1.630 1.381 C29 5J6 7 5J6 C24 C6 C 0 1 Y N N 151.453 -59.049 125.061 -2.069 -0.712 0.459 C24 5J6 8 5J6 C6 C7 C 0 1 Y N N 150.673 -58.370 123.977 -0.729 -0.116 0.662 C6 5J6 9 5J6 N5 N1 N 0 1 Y N N 149.665 -57.659 124.730 -0.571 1.203 0.677 N5 5J6 10 5J6 C4 C8 C 0 1 Y N N 148.304 -58.061 124.620 0.628 1.740 0.859 C4 5J6 11 5J6 C15 C9 C 0 1 Y N N 147.260 -57.449 125.473 0.760 3.211 0.870 C15 5J6 12 5J6 S19 S1 S 0 1 Y N N 147.630 -56.523 126.888 -0.560 4.358 0.659 S19 5J6 13 5J6 C18 C10 C 0 1 Y N N 145.968 -56.381 127.244 0.535 5.662 0.820 C18 5J6 14 5J6 C17 C11 C 0 1 Y N N 145.194 -57.039 126.285 1.769 5.178 1.014 C17 5J6 15 5J6 N16 N2 N 0 1 Y N N 145.922 -57.635 125.310 1.871 3.872 1.043 N16 5J6 16 5J6 N3 N3 N 0 1 Y N N 147.889 -59.059 123.802 1.716 0.995 1.032 N3 5J6 17 5J6 C7 C12 C 0 1 Y N N 150.128 -59.390 123.036 0.404 -0.940 0.848 C7 5J6 18 5J6 C20 C13 C 0 1 N N N 151.072 -60.038 122.128 0.282 -2.407 0.839 C20 5J6 19 5J6 O22 O1 O 0 1 N N N 152.433 -59.775 122.379 0.043 -3.071 1.988 O22 5J6 20 5J6 C23 C14 C 0 1 N N N 153.368 -59.995 121.324 -0.065 -4.516 1.904 C23 5J6 21 5J6 O21 O2 O 0 1 N N N 150.748 -60.704 121.154 0.397 -3.020 -0.204 O21 5J6 22 5J6 C2 C15 C 0 1 Y N N 148.680 -59.701 122.979 1.648 -0.322 1.031 C2 5J6 23 5J6 C1 C16 C 0 1 N N N 148.103 -60.750 122.070 2.890 -1.151 1.233 C1 5J6 24 5J6 N9 N4 N 0 1 N N N 146.862 -61.267 122.647 3.504 -1.440 -0.070 N9 5J6 25 5J6 C14 C17 C 0 1 N N N 146.099 -62.012 121.648 4.010 -0.211 -0.697 C14 5J6 26 5J6 C13 C18 C 0 1 N N N 144.755 -62.432 122.260 4.587 -0.547 -2.075 C13 5J6 27 5J6 O12 O3 O 0 1 N N N 144.973 -63.189 123.472 5.605 -1.541 -1.930 O12 5J6 28 5J6 C11 C19 C 0 1 N N N 145.811 -62.490 124.422 5.146 -2.752 -1.323 C11 5J6 29 5J6 C10 C20 C 0 1 N N N 147.149 -62.095 123.833 4.576 -2.437 0.062 C10 5J6 30 5J6 H1 H1 H 0 1 N N N 154.506 -59.110 126.582 -4.676 -0.636 -1.696 H1 5J6 31 5J6 H2 H2 H 0 1 N N N 151.005 -61.374 127.531 -4.213 -2.893 1.901 H2 5J6 32 5J6 H3 H3 H 0 1 N N N 149.775 -60.232 125.691 -1.987 -1.908 2.244 H3 5J6 33 5J6 H4 H4 H 0 1 N N N 145.568 -55.853 128.097 0.274 6.709 0.773 H4 5J6 34 5J6 H5 H5 H 0 1 N N N 144.115 -57.070 126.318 2.625 5.824 1.142 H5 5J6 35 5J6 H6 H6 H 0 1 N N N 154.381 -59.746 121.673 -0.258 -4.924 2.896 H6 5J6 36 5J6 H7 H7 H 0 1 N N N 153.335 -61.051 121.019 -0.885 -4.781 1.237 H7 5J6 37 5J6 H8 H8 H 0 1 N N N 153.109 -59.357 120.466 0.867 -4.928 1.516 H8 5J6 38 5J6 H9 H9 H 0 1 N N N 148.824 -61.572 121.955 3.597 -0.601 1.854 H9 5J6 39 5J6 H10 H10 H 0 1 N N N 147.893 -60.307 121.086 2.625 -2.087 1.725 H10 5J6 40 5J6 H12 H12 H 0 1 N N N 146.662 -62.907 121.345 3.195 0.504 -0.808 H12 5J6 41 5J6 H13 H13 H 0 1 N N N 145.921 -61.375 120.769 4.791 0.222 -0.072 H13 5J6 42 5J6 H14 H14 H 0 1 N N N 144.166 -61.533 122.494 3.794 -0.930 -2.717 H14 5J6 43 5J6 H15 H15 H 0 1 N N N 144.205 -63.053 121.538 5.015 0.351 -2.520 H15 5J6 44 5J6 H16 H16 H 0 1 N N N 145.288 -61.580 124.751 4.370 -3.198 -1.944 H16 5J6 45 5J6 H17 H17 H 0 1 N N N 145.986 -63.146 125.288 5.979 -3.448 -1.225 H17 5J6 46 5J6 H18 H18 H 0 1 N N N 147.714 -62.992 123.541 5.366 -2.040 0.700 H18 5J6 47 5J6 H19 H19 H 0 1 N N N 147.731 -61.518 124.567 4.173 -3.348 0.505 H19 5J6 48 # # 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 5J6 O21 C20 DOUB N N 1 5J6 C23 O22 SING N N 2 5J6 C14 C13 SING N N 3 5J6 C14 N9 SING N N 4 5J6 C1 N9 SING N N 5 5J6 C1 C2 SING N N 6 5J6 C20 O22 SING N N 7 5J6 C20 C7 SING N N 8 5J6 C13 O12 SING N N 9 5J6 N9 C10 SING N N 10 5J6 C2 C7 DOUB Y N 11 5J6 C2 N3 SING Y N 12 5J6 C7 C6 SING Y N 13 5J6 O12 C11 SING N N 14 5J6 N3 C4 DOUB Y N 15 5J6 C10 C11 SING N N 16 5J6 C6 N5 DOUB Y N 17 5J6 C6 C24 SING N N 18 5J6 BR1 C25 SING N N 19 5J6 C4 N5 SING Y N 20 5J6 C4 C15 SING N N 21 5J6 C24 C25 DOUB Y N 22 5J6 C24 C29 SING Y N 23 5J6 N16 C15 DOUB Y N 24 5J6 N16 C17 SING Y N 25 5J6 C25 C26 SING Y N 26 5J6 C15 S19 SING Y N 27 5J6 C29 C28 DOUB Y N 28 5J6 C17 C18 DOUB Y N 29 5J6 C26 C27 DOUB Y N 30 5J6 S19 C18 SING Y N 31 5J6 C28 C27 SING Y N 32 5J6 C27 F1 SING N N 33 5J6 C26 H1 SING N N 34 5J6 C28 H2 SING N N 35 5J6 C29 H3 SING N N 36 5J6 C18 H4 SING N N 37 5J6 C17 H5 SING N N 38 5J6 C23 H6 SING N N 39 5J6 C23 H7 SING N N 40 5J6 C23 H8 SING N N 41 5J6 C1 H9 SING N N 42 5J6 C1 H10 SING N N 43 5J6 C14 H12 SING N N 44 5J6 C14 H13 SING N N 45 5J6 C13 H14 SING N N 46 5J6 C13 H15 SING N N 47 5J6 C11 H16 SING N N 48 5J6 C11 H17 SING N N 49 5J6 C10 H18 SING N N 50 5J6 C10 H19 SING N N 51 # # 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 5J6 SMILES ACDLabs 12.01 "Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4" 5J6 InChI InChI 1.03 "InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3" 5J6 InChIKey InChI 1.03 RVCJKGYMRDZTJU-UHFFFAOYSA-N 5J6 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4" 5J6 SMILES CACTVS 3.385 "COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4" 5J6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4" 5J6 SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4" # # 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 5J6 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate" 5J6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 4-(2-bromanyl-4-fluoranyl-phenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5J6 "Create component" 2015-09-29 RCSB 5J6 "Initial release" 2015-12-09 RCSB 5J6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5J6 _pdbx_chem_comp_synonyms.name NVR10-001E2 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##