data_A1IZV
# 
_chem_comp.id                                    A1IZV 
_chem_comp.name                                  "6-(3-fluoranyl-5-furo[3,2-c]pyridin-4-yloxy-pyridin-2-yl)-1,5-dimethyl-pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 F N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        368.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZV 
_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        9I54 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IZV C4  C1  C 0 1 Y N N N N N 127.037 135.560 160.910 0.568  0.291  1.217  C4  A1IZV 1  
A1IZV C5  C2  C 0 1 Y N N N N N 127.936 135.178 159.926 1.192  0.907  0.137  C5  A1IZV 2  
A1IZV C6  C3  C 0 1 Y N N N N N 128.101 133.841 159.636 0.439  1.245  -0.984 C6  A1IZV 3  
A1IZV C10 C4  C 0 1 Y N N N N N 128.674 136.306 157.927 3.385  0.141  0.016  C10 A1IZV 4  
A1IZV C13 C5  C 0 1 Y N N N N N 128.802 136.696 155.286 5.092  -1.983 -0.306 C13 A1IZV 5  
A1IZV C17 C6  C 0 1 N N N N N N 123.907 130.634 161.976 -5.205 0.891  -0.201 C17 A1IZV 6  
A1IZV C21 C7  C 0 1 N N N N N N 123.981 132.325 160.111 -3.347 2.600  0.021  C21 A1IZV 7  
A1IZV C22 C8  C 0 1 N N N N N N 127.635 132.015 163.532 -2.448 -2.264 -0.257 C22 A1IZV 8  
A1IZV C26 C9  C 0 1 Y N N N N N 130.761 138.016 157.991 5.615  1.571  -0.009 C26 A1IZV 9  
A1IZV C1  C10 C 0 1 N N N N N N 125.801 132.144 161.850 -2.934 0.144  -0.122 C1  A1IZV 10 
A1IZV C11 C11 C 0 1 Y N N N N N 129.690 137.187 157.516 4.761  0.382  -0.060 C11 A1IZV 11 
A1IZV C12 C12 C 0 1 Y N N N N N 129.690 137.330 156.133 5.639  -0.704 -0.225 C12 A1IZV 12 
A1IZV C14 C13 C 0 1 Y N N N N N 127.869 135.868 155.870 3.736  -2.134 -0.216 C14 A1IZV 13 
A1IZV C16 C14 C 0 1 N N N N N N 124.609 131.717 161.330 -3.827 1.177  -0.103 C16 A1IZV 14 
A1IZV C19 C15 C 0 1 N N N N N N 125.714 130.509 163.633 -4.718 -1.393 -0.328 C19 A1IZV 15 
A1IZV C2  C16 C 0 1 Y N N N N N 126.531 133.237 161.204 -1.485 0.410  -0.020 C2  A1IZV 16 
A1IZV C27 C17 C 0 1 Y N N N N N 131.310 138.575 156.915 6.875  1.132  -0.140 C27 A1IZV 17 
A1IZV C3  C18 C 0 1 Y N N N N N 126.326 134.577 161.549 -0.792 0.036  1.136  C3  A1IZV 18 
A1IZV F9  F1  F 0 1 N N N N N N 125.439 134.932 162.504 -1.438 -0.565 2.159  F9  A1IZV 19 
A1IZV N15 N1  N 0 1 Y N N N N N 127.787 135.661 157.189 2.929  -1.097 -0.062 N15 A1IZV 20 
A1IZV N18 N2  N 0 1 N N N N N N 124.521 130.107 163.089 -5.612 -0.388 -0.311 N18 A1IZV 21 
A1IZV N20 N3  N 0 1 N N N N N N 126.357 131.553 162.987 -3.398 -1.149 -0.236 N20 A1IZV 22 
A1IZV N7  N4  N 0 1 Y N N N N N 127.410 132.880 160.254 -0.850 0.991  -1.032 N7  A1IZV 23 
A1IZV O23 O1  O 0 1 N N N N N N 126.183 129.979 164.628 -5.108 -2.540 -0.427 O23 A1IZV 24 
A1IZV O24 O2  O 0 1 N N N N N N 122.831 130.183 161.588 -6.021 1.796  -0.182 O24 A1IZV 25 
A1IZV O25 O3  O 0 1 Y N N N N N 130.688 138.189 155.745 6.887  -0.207 -0.267 O25 A1IZV 26 
A1IZV O8  O4  O 0 1 N N N N N N 128.673 136.169 159.281 2.523  1.175  0.175  O8  A1IZV 27 
A1IZV H1  H1  H 0 1 N N N N N N 126.901 136.600 161.165 1.130  0.015  2.097  H1  A1IZV 28 
A1IZV H2  H2  H 0 1 N N N N N N 128.818 133.559 158.879 0.919  1.723  -1.825 H2  A1IZV 29 
A1IZV H3  H3  H 0 1 N N N N N N 128.838 136.843 154.217 5.731  -2.845 -0.432 H3  A1IZV 30 
A1IZV H4  H4  H 0 1 N N N N N N 123.032 131.813 159.893 -3.221 3.029  -0.973 H4  A1IZV 31 
A1IZV H5  H5  H 0 1 N N N N N N 123.788 133.393 160.292 -4.081 3.183  0.578  H5  A1IZV 32 
A1IZV H6  H6  H 0 1 N N N N N N 124.662 132.216 159.254 -2.394 2.618  0.549  H6  A1IZV 33 
A1IZV H7  H7  H 0 1 N N N N N N 127.891 131.421 164.422 -2.231 -2.576 0.765  H7  A1IZV 34 
A1IZV H8  H8  H 0 1 N N N N N N 128.422 131.896 162.773 -2.880 -3.099 -0.808 H8  A1IZV 35 
A1IZV H9  H9  H 0 1 N N N N N N 127.552 133.076 163.811 -1.525 -1.946 -0.743 H9  A1IZV 36 
A1IZV H10 H10 H 0 1 N N N N N N 131.062 138.158 159.018 5.294  2.596  0.110  H10 A1IZV 37 
A1IZV H11 H11 H 0 1 N N N N N N 127.166 135.358 155.228 3.312  -3.125 -0.280 H11 A1IZV 38 
A1IZV H12 H12 H 0 1 N N N N N N 132.148 139.255 156.953 7.752  1.762  -0.143 H12 A1IZV 39 
A1IZV H13 H13 H 0 1 N N N N N N 124.049 129.354 163.548 -6.559 -0.587 -0.379 H13 A1IZV 40 
# 
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 
A1IZV C13 C14 DOUB Y N 1  
A1IZV C13 C12 SING Y N 2  
A1IZV O25 C12 SING Y N 3  
A1IZV O25 C27 SING Y N 4  
A1IZV C14 N15 SING Y N 5  
A1IZV C12 C11 DOUB Y N 6  
A1IZV C27 C26 DOUB Y N 7  
A1IZV N15 C10 DOUB Y N 8  
A1IZV C11 C10 SING Y N 9  
A1IZV C11 C26 SING Y N 10 
A1IZV C10 O8  SING N N 11 
A1IZV O8  C5  SING N N 12 
A1IZV C6  C5  DOUB Y N 13 
A1IZV C6  N7  SING Y N 14 
A1IZV C5  C4  SING Y N 15 
A1IZV C21 C16 SING N N 16 
A1IZV N7  C2  DOUB Y N 17 
A1IZV C4  C3  DOUB Y N 18 
A1IZV C2  C3  SING Y N 19 
A1IZV C2  C1  SING N N 20 
A1IZV C16 C1  DOUB N N 21 
A1IZV C16 C17 SING N N 22 
A1IZV C3  F9  SING N N 23 
A1IZV O24 C17 DOUB N N 24 
A1IZV C1  N20 SING N N 25 
A1IZV C17 N18 SING N N 26 
A1IZV N20 C22 SING N N 27 
A1IZV N20 C19 SING N N 28 
A1IZV N18 C19 SING N N 29 
A1IZV C19 O23 DOUB N N 30 
A1IZV C4  H1  SING N N 31 
A1IZV C6  H2  SING N N 32 
A1IZV C13 H3  SING N N 33 
A1IZV C21 H4  SING N N 34 
A1IZV C21 H5  SING N N 35 
A1IZV C21 H6  SING N N 36 
A1IZV C22 H7  SING N N 37 
A1IZV C22 H8  SING N N 38 
A1IZV C22 H9  SING N N 39 
A1IZV C26 H10 SING N N 40 
A1IZV C14 H11 SING N N 41 
A1IZV C27 H12 SING N N 42 
A1IZV N18 H13 SING N N 43 
# 
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 
A1IZV InChI            InChI                1.06  "InChI=1S/C18H13FN4O4/c1-9-15(23(2)18(25)22-16(9)24)14-12(19)7-10(8-21-14)27-17-11-4-6-26-13(11)3-5-20-17/h3-8H,1-2H3,(H,22,24,25)" 
A1IZV InChIKey         InChI                1.06  WKGHWLZQBUXSNO-UHFFFAOYSA-N                                                                                                         
A1IZV SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)NC(=O)C(=C1c2ncc(Oc3nccc4occc34)cc2F)C"                                                                                    
A1IZV SMILES           CACTVS               3.385 "CN1C(=O)NC(=O)C(=C1c2ncc(Oc3nccc4occc34)cc2F)C"                                                                                    
A1IZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(N(C(=O)NC1=O)C)c2c(cc(cn2)Oc3c4ccoc4ccn3)F"                                                                                  
A1IZV SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(N(C(=O)NC1=O)C)c2c(cc(cn2)Oc3c4ccoc4ccn3)F"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IZV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "6-(3-fluoranyl-5-furo[3,2-c]pyridin-4-yloxy-pyridin-2-yl)-1,5-dimethyl-pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZV "Create component" 2025-01-27 PDBE 
A1IZV "Initial release"  2025-07-16 RCSB 
# 
