data_A1DEY # _chem_comp.id A1DEY _chem_comp.name "N-{4,5-dichloro-2-[4-(5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanecarboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 Cl2 F N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-04-27 _chem_comp.pdbx_modified_date 2026-09-04 _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 470.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1DEY _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 12ZL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1DEY C13 C1 C 0 1 N N N N N N 11.214 0.902 19.197 0.475 -0.295 -0.509 C13 A1DEY 1 A1DEY C16 C2 C 0 1 N N N N N N 12.318 -1.724 18.906 1.119 0.925 2.054 C16 A1DEY 2 A1DEY C18 C3 C 0 1 Y N N N N N 8.340 0.623 20.394 -2.891 0.394 -0.194 C18 A1DEY 3 A1DEY C19 C4 C 0 1 Y N N N N N 6.965 0.816 20.424 -4.116 -0.218 -0.419 C19 A1DEY 4 A1DEY C20 C5 C 0 1 Y N N N N N 6.158 0.329 19.404 -4.241 -1.588 -0.275 C20 A1DEY 5 A1DEY C21 C6 C 0 1 Y N N N N N 6.731 -0.355 18.341 -3.147 -2.352 0.094 C21 A1DEY 6 A1DEY C22 C7 C 0 1 Y N N N N N 8.109 -0.550 18.293 -1.922 -1.749 0.319 C22 A1DEY 7 A1DEY C12 C8 C 0 1 N N N N N N 12.651 0.605 19.632 1.762 0.521 -0.354 C12 A1DEY 8 A1DEY C15 C9 C 0 1 N N N N N N 10.875 -1.401 18.521 -0.143 0.093 1.804 C15 A1DEY 9 A1DEY C17 C10 C 0 1 Y N N N N N 8.946 -0.069 19.308 -1.788 -0.377 0.172 C17 A1DEY 10 A1DEY C2 C11 C 0 1 N N N N N N 14.271 -0.495 18.083 3.385 0.200 1.457 C2 A1DEY 11 A1DEY C26 C12 C 0 1 N N N N N N 9.769 0.507 22.483 -3.838 2.579 -0.183 C26 A1DEY 12 A1DEY C27 C13 C 0 1 N N N N N N 10.202 1.342 23.635 -3.684 4.076 -0.259 C27 A1DEY 13 A1DEY C29 C14 C 0 1 N N N N N N 10.477 2.812 23.353 -4.309 4.790 -1.459 C29 A1DEY 14 A1DEY C30 C15 C 0 1 N N N N N N 9.239 2.434 24.096 -4.943 4.926 -0.073 C30 A1DEY 15 A1DEY C4 C16 C 0 1 N N N N N N 14.716 -1.712 17.310 4.426 -0.080 0.444 C4 A1DEY 16 A1DEY C5 C17 C 0 1 N N N N N N 14.415 -1.975 16.031 5.266 0.908 0.031 C5 A1DEY 17 A1DEY C6 C18 C 0 1 N N N N N N 14.907 -3.150 15.334 6.289 0.580 -0.974 C6 A1DEY 18 A1DEY C8 C19 C 0 1 N N N N N N 16.047 -3.746 17.465 5.502 -1.622 -1.005 C8 A1DEY 19 A1DEY F31 F1 F 0 1 N N N N N N 13.632 -1.153 15.323 5.162 2.159 0.530 F31 A1DEY 20 A1DEY N1 N1 N 0 1 N N N N N N 13.164 -0.522 18.848 2.138 0.535 1.068 N1 A1DEY 21 A1DEY N13 N2 N 0 1 N N N N N N 10.333 -0.256 19.294 -0.550 0.235 0.400 N13 A1DEY 22 A1DEY N25 N3 N 0 1 N N N N N N 9.145 1.132 21.436 -2.762 1.782 -0.339 N25 A1DEY 23 A1DEY N7 N4 N 0 1 N N N N N N 15.710 -3.968 16.128 6.356 -0.682 -1.446 N7 A1DEY 24 A1DEY N9 N5 N 0 1 N N N N N N 15.525 -2.587 17.997 4.560 -1.348 -0.088 N9 A1DEY 25 A1DEY O10 O1 O 0 1 N N N N N N 16.755 -4.507 18.109 5.586 -2.751 -1.448 O10 A1DEY 26 A1DEY O11 O2 O 0 1 N N N N N N 14.643 -3.413 14.165 7.060 1.432 -1.372 O11 A1DEY 27 A1DEY O28 O3 O 0 1 N N N N N N 10.008 -0.714 22.410 -4.930 2.091 0.019 O28 A1DEY 28 A1DEY O3 O4 O 0 1 N N N N N N 14.985 0.510 17.936 3.653 0.127 2.640 O3 A1DEY 29 A1DEY CL23 CL1 CL 0 0 N N N N N N 5.732 -0.973 17.038 -3.312 -4.071 0.273 CL23 A1DEY 30 A1DEY CL24 CL2 CL 0 0 N N N N N N 4.433 0.592 19.482 -5.775 -2.351 -0.556 CL24 A1DEY 31 A1DEY H1 H1 H 0 1 N N N N N N 11.229 1.243 18.151 0.121 -0.225 -1.537 H1 A1DEY 32 A1DEY H2 H2 H 0 1 N N N N N N 10.813 1.701 19.838 0.674 -1.338 -0.263 H2 A1DEY 33 A1DEY H3 H3 H 0 1 N N N N N N 12.335 -2.126 19.930 0.887 1.984 1.941 H3 A1DEY 34 A1DEY H4 H4 H 0 1 N N N N N N 12.716 -2.477 18.210 1.489 0.736 3.062 H4 A1DEY 35 A1DEY H5 H5 H 0 1 N N N N N N 6.518 1.351 21.249 -4.971 0.376 -0.706 H5 A1DEY 36 A1DEY H6 H6 H 0 1 N N N N N N 8.540 -1.082 17.458 -1.071 -2.348 0.606 H6 A1DEY 37 A1DEY H7 H7 H 0 1 N N N N N N 12.667 0.348 20.701 2.559 0.063 -0.939 H7 A1DEY 38 A1DEY H8 H8 H 0 1 N N N N N N 13.279 1.491 19.459 1.593 1.541 -0.701 H8 A1DEY 39 A1DEY H9 H9 H 0 1 N N N N N N 10.841 -1.153 17.450 0.065 -0.956 2.018 H9 A1DEY 40 A1DEY H10 H10 H 0 1 N N N N N N 10.250 -2.286 18.713 -0.945 0.444 2.453 H10 A1DEY 41 A1DEY H11 H11 H 0 1 N N N N N N 10.815 0.861 24.411 -2.747 4.472 0.132 H11 A1DEY 42 A1DEY H12 H12 H 0 1 N N N N N N 11.295 3.327 23.878 -3.782 5.657 -1.858 H12 A1DEY 43 A1DEY H13 H13 H 0 1 N N N N N N 10.403 3.195 22.325 -4.831 4.177 -2.193 H13 A1DEY 44 A1DEY H14 H14 H 0 1 N N N N N N 9.148 2.669 25.167 -5.882 4.402 0.105 H14 A1DEY 45 A1DEY H15 H15 H 0 1 N N N N N N 8.256 2.538 23.613 -4.833 5.882 0.439 H15 A1DEY 46 A1DEY H16 H16 H 0 1 N N N N N N 9.284 2.122 21.404 -1.899 2.169 -0.552 H16 A1DEY 47 A1DEY H17 H17 H 0 1 N N N N N N 16.080 -4.792 15.699 7.026 -0.913 -2.109 H17 A1DEY 48 A1DEY H18 H18 H 0 1 N N N N N N 15.749 -2.367 18.946 3.964 -2.054 0.209 H18 A1DEY 49 # 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 A1DEY O11 C6 DOUB N N 1 A1DEY F31 C5 SING N N 2 A1DEY C6 C5 SING N N 3 A1DEY C6 N7 SING N N 4 A1DEY C5 C4 DOUB N N 5 A1DEY N7 C8 SING N N 6 A1DEY CL23 C21 SING N N 7 A1DEY C4 N9 SING N N 8 A1DEY C4 C2 SING N N 9 A1DEY C8 N9 SING N N 10 A1DEY C8 O10 DOUB N N 11 A1DEY O3 C2 DOUB N N 12 A1DEY C2 N1 SING N N 13 A1DEY C22 C21 DOUB Y N 14 A1DEY C22 C17 SING Y N 15 A1DEY C21 C20 SING Y N 16 A1DEY C15 C16 SING N N 17 A1DEY C15 N13 SING N N 18 A1DEY N1 C16 SING N N 19 A1DEY N1 C12 SING N N 20 A1DEY C13 N13 SING N N 21 A1DEY C13 C12 SING N N 22 A1DEY N13 C17 SING N N 23 A1DEY C17 C18 DOUB Y N 24 A1DEY C20 CL24 SING N N 25 A1DEY C20 C19 DOUB Y N 26 A1DEY C18 C19 SING Y N 27 A1DEY C18 N25 SING N N 28 A1DEY N25 C26 SING N N 29 A1DEY O28 C26 DOUB N N 30 A1DEY C26 C27 SING N N 31 A1DEY C29 C27 SING N N 32 A1DEY C29 C30 SING N N 33 A1DEY C27 C30 SING N N 34 A1DEY C13 H1 SING N N 35 A1DEY C13 H2 SING N N 36 A1DEY C16 H3 SING N N 37 A1DEY C16 H4 SING N N 38 A1DEY C19 H5 SING N N 39 A1DEY C22 H6 SING N N 40 A1DEY C12 H7 SING N N 41 A1DEY C12 H8 SING N N 42 A1DEY C15 H9 SING N N 43 A1DEY C15 H10 SING N N 44 A1DEY C27 H11 SING N N 45 A1DEY C29 H12 SING N N 46 A1DEY C29 H13 SING N N 47 A1DEY C30 H14 SING N N 48 A1DEY C30 H15 SING N N 49 A1DEY N25 H16 SING N N 50 A1DEY N7 H17 SING N N 51 A1DEY N9 H18 SING N N 52 # 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 A1DEY SMILES ACDLabs 14.52 "O=C(C=1NC(=O)NC(=O)C=1F)N1CCN(CC1)c1cc(Cl)c(Cl)cc1NC(=O)C1CC1" A1DEY InChI InChI 1.06 "InChI=1S/C19H18Cl2FN5O4/c20-10-7-12(23-16(28)9-1-2-9)13(8-11(10)21)26-3-5-27(6-4-26)18(30)15-14(22)17(29)25-19(31)24-15/h7-9H,1-6H2,(H,23,28)(H2,24,25,29,31)" A1DEY InChIKey InChI 1.06 NHGKYYDSTRQOHZ-UHFFFAOYSA-N A1DEY SMILES_CANONICAL CACTVS 3.385 "FC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)cc3NC(=O)C4CC4" A1DEY SMILES CACTVS 3.385 "FC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)cc3NC(=O)C4CC4" A1DEY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=C(C(=O)NC(=O)N3)F)NC(=O)C4CC4" A1DEY SMILES "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=C(C(=O)NC(=O)N3)F)NC(=O)C4CC4" # 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 A1DEY "SYSTEMATIC NAME" ACDLabs 14.52 "N-{4,5-dichloro-2-[4-(5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanecarboxamide" A1DEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4,5-bis(chloranyl)-2-[4-[[5-fluoranyl-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1DEY "Create component" 2026-04-27 RCSB A1DEY "Initial release" 2026-09-09 RCSB #