data_A1I88
# 
_chem_comp.id                                    A1I88 
_chem_comp.name                                  "5-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methylamino]-3-fluoranyl-1-(2-hydroxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 F3 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-28 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        383.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I88 
_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        9QPC 
_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 
A1I88 C02  C1  C 0 1 N N N N N N 111.923 115.594 94.391 6.767  -1.200 -1.129 C02  A1I88 1  
A1I88 C03  C2  C 0 1 N N N N N N 110.549 115.195 94.909 6.438  -0.549 0.216  C03  A1I88 2  
A1I88 C05  C3  C 0 1 Y N N N N N 108.802 116.884 94.265 3.952  -0.096 0.248  C05  A1I88 3  
A1I88 C06  C4  C 0 1 N N N N N N 108.738 117.878 95.311 3.331  -1.316 0.595  C06  A1I88 4  
A1I88 C08  C5  C 0 1 N N N N N N 106.998 119.025 94.045 1.246  -0.225 0.455  C08  A1I88 5  
A1I88 C10  C6  C 0 1 N N N N N N 105.069 120.151 92.890 -0.935 0.901  0.312  C10  A1I88 6  
A1I88 C11  C7  C 0 1 Y N N N N N 105.599 120.802 91.614 -2.393 0.563  0.491  C11  A1I88 7  
A1I88 C12  C8  C 0 1 Y N N N N N 104.597 121.191 90.507 -2.985 0.700  1.732  C12  A1I88 8  
A1I88 C13  C9  C 0 1 Y N N N N N 105.024 121.757 89.392 -4.322 0.390  1.903  C13  A1I88 9  
A1I88 C14  C10 C 0 1 Y N N N N N 106.503 122.025 89.198 -5.071 -0.059 0.828  C14  A1I88 10 
A1I88 C16  C11 C 0 1 N N N N N N 108.698 122.516 88.617 -6.683 -0.400 -0.679 C16  A1I88 11 
A1I88 C20  C12 C 0 1 Y N N N N N 107.384 121.683 90.162 -4.474 -0.197 -0.423 C20  A1I88 12 
A1I88 C21  C13 C 0 1 Y N N N N N 106.893 121.035 91.443 -3.136 0.120  -0.587 C21  A1I88 13 
A1I88 C24  C14 C 0 1 Y N N N N N 107.955 117.000 93.141 3.149  1.027  0.016  C24  A1I88 14 
A1I88 C25  C15 C 0 1 Y N N N N N 108.292 115.867 92.336 4.015  2.092  -0.309 C25  A1I88 15 
A1I88 F17  F1  F 0 1 N N N N N N 109.308 123.723 88.752 -7.176 0.855  -1.053 F17  A1I88 16 
A1I88 F18  F2  F 0 1 N N N N N N 109.450 121.674 87.861 -7.600 -1.405 -1.007 F18  A1I88 17 
A1I88 F26  F3  F 0 1 N N N N N N 107.695 115.600 91.145 3.634  3.353  -0.607 F26  A1I88 18 
A1I88 N04  N1  N 0 1 Y N N N N N 109.541 115.708 94.010 5.252  0.299  0.070  N04  A1I88 19 
A1I88 N07  N2  N 0 1 N N N N N N 107.859 118.921 95.202 1.984  -1.348 0.691  N07  A1I88 20 
A1I88 N09  N3  N 0 1 N N N N N N 106.074 120.135 93.935 -0.122 -0.292 0.560  N09  A1I88 21 
A1I88 N22  N4  N 0 1 N N N N N N 107.061 118.064 93.037 1.804  0.917  0.131  N22  A1I88 22 
A1I88 N27  N5  N 0 1 Y N N N N N 109.231 115.097 92.842 5.246  1.656  -0.278 N27  A1I88 23 
A1I88 O01  O1  O 0 1 N N N N N N 112.522 116.470 95.303 7.924  -2.027 -0.986 O01  A1I88 24 
A1I88 O15  O2  O 0 1 N N N N N N 107.404 122.660 88.057 -6.382 -0.426 0.729  O15  A1I88 25 
A1I88 O19  O3  O 0 1 N N N N N N 108.466 122.027 89.697 -5.412 -0.651 -1.306 O19  A1I88 26 
A1I88 O23  O4  O 0 1 N N N N N N 109.565 117.785 96.430 3.996  -2.316 0.805  O23  A1I88 27 
A1I88 H022 H1  H 0 0 N N N N N N 112.549 114.696 94.278 5.924  -1.809 -1.454 H022 A1I88 28 
A1I88 H021 H2  H 0 0 N N N N N N 111.818 116.093 93.416 6.964  -0.425 -1.870 H021 A1I88 29 
A1I88 H031 H3  H 0 0 N N N N N N 110.397 115.617 95.913 6.241  -1.324 0.956  H031 A1I88 30 
A1I88 H032 H4  H 0 0 N N N N N N 110.477 114.098 94.957 7.281  0.060  0.541  H032 A1I88 31 
A1I88 H102 H5  H 0 0 N N N N N N 104.195 120.717 93.244 -0.766 1.250  -0.707 H102 A1I88 32 
A1I88 H101 H6  H 0 0 N N N N N N 104.770 119.116 92.666 -0.655 1.685  1.015  H101 A1I88 33 
A1I88 H121 H7  H 0 0 N N N N N N 103.543 121.000 90.644 -2.402 1.050  2.572  H121 A1I88 34 
A1I88 H131 H8  H 0 0 N N N N N N 104.320 122.028 88.620 -4.781 0.498  2.874  H131 A1I88 35 
A1I88 H211 H9  H 0 0 N N N N N N 107.597 120.764 92.215 -2.671 0.014  -1.556 H211 A1I88 36 
A1I88 H071 H10 H 0 0 N N N N N N 107.812 119.612 95.923 1.538  -2.176 0.929  H071 A1I88 37 
A1I88 H091 H11 H 0 0 N N N N N N 106.130 120.894 94.583 -0.550 -1.129 0.799  H091 A1I88 38 
A1I88 H011 H12 H 0 0 N N N N N N 113.381 116.722 94.984 8.192  -2.473 -1.802 H011 A1I88 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 
A1I88 F18 C16  SING N N 1  
A1I88 O15 C16  SING N N 2  
A1I88 O15 C14  SING N N 3  
A1I88 C16 F17  SING N N 4  
A1I88 C16 O19  SING N N 5  
A1I88 C14 C13  DOUB Y N 6  
A1I88 C14 C20  SING Y N 7  
A1I88 C13 C12  SING Y N 8  
A1I88 O19 C20  SING N N 9  
A1I88 C20 C21  DOUB Y N 10 
A1I88 C12 C11  DOUB Y N 11 
A1I88 F26 C25  SING N N 12 
A1I88 C21 C11  SING Y N 13 
A1I88 C11 C10  SING N N 14 
A1I88 C25 N27  DOUB Y N 15 
A1I88 C25 C24  SING Y N 16 
A1I88 N27 N04  SING Y N 17 
A1I88 C10 N09  SING N N 18 
A1I88 N22 C24  SING N N 19 
A1I88 N22 C08  DOUB N N 20 
A1I88 C24 C05  DOUB Y N 21 
A1I88 N09 C08  SING N N 22 
A1I88 N04 C05  SING Y N 23 
A1I88 N04 C03  SING N N 24 
A1I88 C08 N07  SING N N 25 
A1I88 C05 C06  SING N N 26 
A1I88 C02 C03  SING N N 27 
A1I88 C02 O01  SING N N 28 
A1I88 N07 C06  SING N N 29 
A1I88 C06 O23  DOUB N N 30 
A1I88 C02 H022 SING N N 31 
A1I88 C02 H021 SING N N 32 
A1I88 C03 H031 SING N N 33 
A1I88 C03 H032 SING N N 34 
A1I88 C10 H102 SING N N 35 
A1I88 C10 H101 SING N N 36 
A1I88 C12 H121 SING N N 37 
A1I88 C13 H131 SING N N 38 
A1I88 C21 H211 SING N N 39 
A1I88 N07 H071 SING N N 40 
A1I88 N09 H091 SING N N 41 
A1I88 O01 H011 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 
A1I88 InChI            InChI                1.06  "InChI=1S/C15H12F3N5O4/c16-12-10-11(23(22-12)3-4-24)13(25)21-14(20-10)19-6-7-1-2-8-9(5-7)27-15(17,18)26-8/h1-2,5,24H,3-4,6H2,(H2,19,20,21,25)" 
A1I88 InChIKey         InChI                1.06  KHEIVJSMPVGALA-UHFFFAOYSA-N                                                                                                                    
A1I88 SMILES_CANONICAL CACTVS               3.385 "OCCn1nc(F)c2N=C(NCc3ccc4OC(F)(F)Oc4c3)NC(=O)c12"                                                                                              
A1I88 SMILES           CACTVS               3.385 "OCCn1nc(F)c2N=C(NCc3ccc4OC(F)(F)Oc4c3)NC(=O)c12"                                                                                              
A1I88 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CNC3=Nc4c(n(nc4F)CCO)C(=O)N3)OC(O2)(F)F"                                                                                            
A1I88 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CNC3=Nc4c(n(nc4F)CCO)C(=O)N3)OC(O2)(F)F"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1I88 
_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        "5-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methylamino]-3-fluoranyl-1-(2-hydroxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I88 "Create component" 2025-03-28 PDBE 
A1I88 "Initial release"  2025-09-24 RCSB 
# 
