data_A1IDW
# 
_chem_comp.id                                    A1IDW 
_chem_comp.name                                  "[[(2~{R},3~{S},5~{R})-5-[5-(5-fluoranyl-1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 F N2 O15 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2024-11-08 
_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                        602.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDW 
_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        9FMF 
_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 
A1IDW C11  C1  C 0 1 N N R N N N 30.123 6.189  4.569  -0.533 -2.865 -1.205 C11  A1IDW 1  
A1IDW C12  C2  C 0 1 N N N N N N 29.568 7.306  3.708  -1.827 -2.982 -0.398 C12  A1IDW 2  
A1IDW C2   C3  C 0 1 N N N N N N 28.781 7.313  10.311 4.367  -1.049 1.922  C2   A1IDW 3  
A1IDW C27  C4  C 0 1 N N N N N N 29.138 7.332  7.927  3.652  -0.895 -0.402 C27  A1IDW 4  
A1IDW C28  C5  C 0 1 N N N N N N 28.494 7.859  9.014  4.552  -0.529 0.558  C28  A1IDW 5  
A1IDW C29  C6  C 0 1 Y N N N N N 27.529 8.933  8.843  5.681  0.367  0.236  C29  A1IDW 6  
A1IDW C30  C7  C 0 1 Y N N N N N 26.440 9.327  9.534  5.855  1.613  0.738  C30  A1IDW 7  
A1IDW C31  C8  C 0 1 Y N N N N N 25.869 10.439 8.817  7.095  2.120  0.147  C31  A1IDW 8  
A1IDW C32  C9  C 0 1 Y N N N N N 24.762 11.279 8.955  7.808  3.315  0.257  C32  A1IDW 9  
A1IDW C33  C10 C 0 1 Y N N N N N 24.550 12.243 7.990  8.977  3.479  -0.457 C33  A1IDW 10 
A1IDW C35  C11 C 0 1 Y N N N N N 25.371 12.427 6.901  9.442  2.462  -1.280 C35  A1IDW 11 
A1IDW C36  C12 C 0 1 Y N N N N N 26.475 11.603 6.758  8.746  1.277  -1.397 C36  A1IDW 12 
A1IDW C37  C13 C 0 1 Y N N N N N 26.698 10.637 7.722  7.568  1.091  -0.687 C37  A1IDW 13 
A1IDW C4   C14 C 0 1 N N N N N N 30.341 5.717  9.240  2.467  -2.188 1.179  C4   A1IDW 14 
A1IDW C7   C15 C 0 1 N N R N N N 30.661 5.697  6.802  1.655  -2.115 -1.103 C7   A1IDW 15 
A1IDW C8   C16 C 0 1 N N N N N N 29.891 4.517  6.218  1.746  -3.632 -1.357 C8   A1IDW 16 
A1IDW C9   C17 C 0 1 N N S N N N 29.134 5.136  5.048  0.318  -4.152 -1.061 C9   A1IDW 17 
A1IDW F34  F1  F 0 1 N N N N N N 23.473 13.059 8.127  9.672  4.633  -0.354 F34  A1IDW 18 
A1IDW N3   N1  N 0 1 N N N N N N 29.700 6.277  10.322 3.320  -1.863 2.167  N3   A1IDW 19 
A1IDW N6   N2  N 0 1 N N N N N N 30.034 6.289  8.019  2.619  -1.724 -0.071 N6   A1IDW 20 
A1IDW O1   O1  O 0 1 N N N N N N 28.262 7.703  11.351 5.146  -0.754 2.809  O1   A1IDW 21 
A1IDW O10  O2  O 0 1 N N N N N N 28.834 4.171  4.034  -0.076 -5.135 -2.020 O10  A1IDW 22 
A1IDW O13  O3  O 0 1 N N N N N N 28.658 8.214  4.374  -2.598 -1.789 -0.558 O13  A1IDW 23 
A1IDW O15  O4  O 0 1 N N N N N N 27.346 8.857  2.320  -3.884 -1.759 1.614  O15  A1IDW 24 
A1IDW O16  O5  O 0 1 N N N N N N 26.551 9.564  4.633  -5.088 -2.624 -0.429 O16  A1IDW 25 
A1IDW O17  O6  O 0 1 N N N N N N 26.483 7.137  3.907  -4.542 -0.069 -0.141 O17  A1IDW 26 
A1IDW O19  O7  O 0 1 N N N N N N 26.806 6.000  1.648  -6.802 0.113  0.967  O19  A1IDW 27 
A1IDW O20  O8  O 0 1 N N N N N N 25.969 4.689  3.658  -4.956 1.583  1.862  O20  A1IDW 28 
A1IDW O21  O9  O 0 1 N N N N N N 24.548 6.485  2.599  -6.065 2.048  -0.476 O21  A1IDW 29 
A1IDW O23  O10 O 0 1 N N N N N N 22.787 6.376  0.894  -8.521 2.446  -0.051 O23  A1IDW 30 
A1IDW O24  O11 O 0 1 N N N N N N 23.065 8.523  2.206  -6.941 4.355  0.431  O24  A1IDW 31 
A1IDW O25  O12 O 0 1 N N N N N N 24.799 7.860  0.487  -7.487 3.618  -2.033 O25  A1IDW 32 
A1IDW O26  O13 O 0 1 N N N N N N 30.716 6.698  5.784  0.317  -1.835 -0.658 O26  A1IDW 33 
A1IDW O38  O14 O 0 1 Y N N N N N 27.721 9.714  7.719  6.696  0.064  -0.597 O38  A1IDW 34 
A1IDW O5   O15 O 0 1 N N N N N N 31.072 4.739  9.347  1.531  -2.925 1.426  O5   A1IDW 35 
A1IDW P14  P1  P 0 1 N N N N N N 27.215 8.555  3.763  -4.025 -1.565 0.153  P14  A1IDW 36 
A1IDW P18  P2  P 0 1 N N N N N N 26.031 5.967  2.910  -5.617 0.902  0.562  P18  A1IDW 37 
A1IDW P22  P3  P 0 1 N N N N N N 23.754 7.383  1.477  -7.281 3.102  -0.522 P22  A1IDW 38 
A1IDW H11  H1  H 0 1 N N N N N N 30.902 5.674  3.987  -0.753 -2.664 -2.254 H11  A1IDW 39 
A1IDW H12A H2  H 0 0 N N N N N N 30.416 7.894  3.328  -2.402 -3.837 -0.753 H12A A1IDW 40 
A1IDW H12B H3  H 0 0 N N N N N N 29.032 6.848  2.863  -1.586 -3.120 0.657  H12B A1IDW 41 
A1IDW H27  H4  H 0 1 N N N N N N 28.935 7.753  6.953  3.757  -0.532 -1.413 H27  A1IDW 42 
A1IDW H30  H5  H 0 1 N N N N N N 26.067 8.892  10.450 5.209  2.129  1.434  H30  A1IDW 43 
A1IDW H32  H6  H 0 1 N N N N N N 24.090 11.177 9.794  7.446  4.107  0.896  H32  A1IDW 44 
A1IDW H35  H7  H 0 1 N N N N N N 25.159 13.197 6.174  10.358 2.600  -1.835 H35  A1IDW 45 
A1IDW H36  H8  H 0 1 N N N N N N 27.143 11.712 5.917  9.117  0.494  -2.041 H36  A1IDW 46 
A1IDW H7   H9  H 0 1 N N N N N N 31.679 5.362  7.051  1.860  -1.571 -2.026 H7   A1IDW 47 
A1IDW H8A  H10 H 0 1 N N N N N N 30.578 3.731  5.871  2.016  -3.829 -2.395 H8A  A1IDW 48 
A1IDW H8B  H11 H 0 1 N N N N N N 29.195 4.095  6.958  2.467  -4.090 -0.681 H8B  A1IDW 49 
A1IDW H9   H12 H 0 1 N N N N N N 28.218 5.624  5.414  0.252  -4.551 -0.048 H9   A1IDW 50 
A1IDW H3   H13 H 0 1 N N N N N N 29.923 5.892  11.218 3.181  -2.216 3.059  H3   A1IDW 51 
A1IDW H10  H14 H 0 1 N N N N N N 28.364 4.593  3.324  0.485  -5.923 -2.029 H10  A1IDW 52 
A1IDW H1   H15 H 0 1 N N N N N N 26.286 10.310 4.108  -5.230 -2.554 -1.383 H1   A1IDW 53 
A1IDW H2   H16 H 0 1 N N N N N N 26.467 4.026  3.195  -4.172 2.117  1.671  H2   A1IDW 54 
A1IDW H4   H17 H 0 1 N N N N N N 22.124 8.401  2.167  -6.139 4.833  0.180  H4   A1IDW 55 
A1IDW H5   H18 H 0 1 N N N N N N 24.661 7.432  -0.350 -8.205 4.258  -2.136 H5   A1IDW 56 
# 
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 
A1IDW O1  C2   DOUB N N 1  
A1IDW C2  N3   SING N N 2  
A1IDW N3  C4   SING N N 3  
A1IDW C4  O5   DOUB N N 4  
A1IDW C4  N6   SING N N 5  
A1IDW N6  C7   SING N N 6  
A1IDW C7  C8   SING N N 7  
A1IDW C8  C9   SING N N 8  
A1IDW C9  O10  SING N N 9  
A1IDW C9  C11  SING N N 10 
A1IDW C11 C12  SING N N 11 
A1IDW C12 O13  SING N N 12 
A1IDW O13 P14  SING N N 13 
A1IDW P14 O15  DOUB N N 14 
A1IDW P14 O16  SING N N 15 
A1IDW P14 O17  SING N N 16 
A1IDW O17 P18  SING N N 17 
A1IDW P18 O19  DOUB N N 18 
A1IDW P18 O20  SING N N 19 
A1IDW P18 O21  SING N N 20 
A1IDW O21 P22  SING N N 21 
A1IDW P22 O23  DOUB N N 22 
A1IDW P22 O24  SING N N 23 
A1IDW P22 O25  SING N N 24 
A1IDW C11 O26  SING N N 25 
A1IDW N6  C27  SING N N 26 
A1IDW C27 C28  DOUB N N 27 
A1IDW C28 C29  SING N N 28 
A1IDW C29 C30  DOUB Y N 29 
A1IDW C30 C31  SING Y N 30 
A1IDW C31 C32  DOUB Y N 31 
A1IDW C32 C33  SING Y N 32 
A1IDW C33 F34  SING N N 33 
A1IDW C33 C35  DOUB Y N 34 
A1IDW C35 C36  SING Y N 35 
A1IDW C36 C37  DOUB Y N 36 
A1IDW C37 O38  SING Y N 37 
A1IDW O26 C7   SING N N 38 
A1IDW C28 C2   SING N N 39 
A1IDW C37 C31  SING Y N 40 
A1IDW O38 C29  SING Y N 41 
A1IDW C11 H11  SING N N 42 
A1IDW C12 H12A SING N N 43 
A1IDW C12 H12B SING N N 44 
A1IDW C27 H27  SING N N 45 
A1IDW C30 H30  SING N N 46 
A1IDW C32 H32  SING N N 47 
A1IDW C35 H35  SING N N 48 
A1IDW C36 H36  SING N N 49 
A1IDW C7  H7   SING N N 50 
A1IDW C8  H8A  SING N N 51 
A1IDW C8  H8B  SING N N 52 
A1IDW C9  H9   SING N N 53 
A1IDW N3  H3   SING N N 54 
A1IDW O10 H10  SING N N 55 
A1IDW O16 H1   SING N N 56 
A1IDW O20 H2   SING N N 57 
A1IDW O24 H4   SING N N 58 
A1IDW O25 H5   SING N N 59 
# 
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 
A1IDW InChI            InChI                1.06  "InChI=1S/C17H18FN2O15P3/c18-9-1-2-12-8(3-9)4-13(32-12)10-6-20(17(23)19-16(10)22)15-5-11(21)14(33-15)7-31-37(27,28)35-38(29,30)34-36(24,25)26/h1-4,6,11,14-15,21H,5,7H2,(H,27,28)(H,29,30)(H,19,22,23)(H2,24,25,26)/t11-,14+,15+/m0/s1" 
A1IDW InChIKey         InChI                1.06  FDEDRBGTLJLOLS-NILFDRSVSA-N                                                                                                                                                                                                             
A1IDW SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccc(F)cc4c3"                                                                                                                                          
A1IDW SMILES           CACTVS               3.385 "O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccc(F)cc4c3"                                                                                                                                               
A1IDW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)cc(o2)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"                                                                                                                                             
A1IDW SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)cc(o2)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IDW 
_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        "[[(2~{R},3~{S},5~{R})-5-[5-(5-fluoranyl-1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IDW "Create component" 2024-06-06 PDBE 
A1IDW "Initial release"  2024-11-13 RCSB 
# 
