data_A1L93
# 
_chem_comp.id                                    A1L93 
_chem_comp.name                                  "9-(2-cyclopropylethynyl)-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-05 
_chem_comp.pdbx_modified_date                    2026-06-26 
_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                        378.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L93 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L93 O01  O1  O 0 1 N N N N N N ? ? ? 1.334   -3.757 0.009  O01  A1L93 1  
A1L93 C02  C1  C 0 1 N N N N N N ? ? ? 1.153   -2.554 -0.066 C02  A1L93 2  
A1L93 N03  N1  N 0 1 N N N N N N ? ? ? 2.202   -1.737 -0.146 N03  A1L93 3  
A1L93 C04  C2  C 0 1 N N N N N N ? ? ? 2.051   -0.422 -0.218 C04  A1L93 4  
A1L93 O05  O2  O 0 1 N N N N N N ? ? ? 3.135   0.382  -0.302 O05  A1L93 5  
A1L93 C06  C3  C 0 1 N N N N N N ? ? ? 4.415   -0.253 -0.307 C06  A1L93 6  
A1L93 C07  C4  C 0 1 N N S N N N ? ? ? 5.511   0.810  -0.406 C07  A1L93 7  
A1L93 O08  O3  O 0 1 N N N N N N ? ? ? 5.497   1.623  0.771  O08  A1L93 8  
A1L93 C09  C5  C 0 1 N N N N N N ? ? ? 6.523   2.619  0.791  C09  A1L93 9  
A1L93 C10  C6  C 0 1 N N N N N N ? ? ? 7.889   1.936  0.668  C10  A1L93 10 
A1L93 O11  O4  O 0 1 N N N N N N ? ? ? 7.903   1.124  -0.510 O11  A1L93 11 
A1L93 C12  C7  C 0 1 N N N N N N ? ? ? 6.876   0.127  -0.530 C12  A1L93 12 
A1L93 C13  C8  C 0 1 N N N N N N ? ? ? 0.761   0.133  -0.208 C13  A1L93 13 
A1L93 C14  C9  C 0 1 N N N N N N ? ? ? -0.318  -0.717 -0.127 C14  A1L93 14 
A1L93 N15  N2  N 0 1 N N N N N N ? ? ? -0.103  -2.075 -0.072 N15  A1L93 15 
A1L93 C16  C10 C 0 1 N N N N N N ? ? ? -1.253  -2.984 -0.027 C16  A1L93 16 
A1L93 C17  C11 C 0 1 N N N N N N ? ? ? -2.310  -2.401 0.925  C17  A1L93 17 
A1L93 C18  C12 C 0 1 Y N N N N N ? ? ? -2.705  -1.037 0.412  C18  A1L93 18 
A1L93 C19  C13 C 0 1 Y N N N N N ? ? ? -1.700  -0.207 -0.099 C19  A1L93 19 
A1L93 C20  C14 C 0 1 Y N N N N N ? ? ? -2.024  1.061  -0.578 C20  A1L93 20 
A1L93 C21  C15 C 0 1 Y N N N N N ? ? ? -3.320  1.494  -0.535 C21  A1L93 21 
A1L93 C22  C16 C 0 1 Y N N N N N ? ? ? -4.322  0.671  -0.014 C22  A1L93 22 
A1L93 C23  C17 C 0 1 N N N N N N ? ? ? -5.677  1.131  0.026  C23  A1L93 23 
A1L93 C24  C18 C 0 1 N N N N N N ? ? ? -6.788  1.508  0.058  C24  A1L93 24 
A1L93 C25  C19 C 0 1 N N N N N N ? ? ? -8.182  1.982  0.098  C25  A1L93 25 
A1L93 C26  C20 C 0 1 N N N N N N ? ? ? -9.233  1.035  0.681  C26  A1L93 26 
A1L93 C27  C21 C 0 1 N N N N N N ? ? ? -9.188  1.294  -0.827 C27  A1L93 27 
A1L93 C28  C22 C 0 1 Y N N N N N ? ? ? -4.005  -0.605 0.449  C28  A1L93 28 
A1L93 H061 H1  H 0 0 N N N N N N ? ? ? 4.542   -0.821 0.614  H061 A1L93 29 
A1L93 H062 H2  H 0 0 N N N N N N ? ? ? 4.483   -0.926 -1.162 H062 A1L93 30 
A1L93 H071 H3  H 0 0 N N N N N N ? ? ? 5.334   1.435  -1.282 H071 A1L93 31 
A1L93 H091 H4  H 0 0 N N N N N N ? ? ? 6.382   3.305  -0.044 H091 A1L93 32 
A1L93 H092 H5  H 0 0 N N N N N N ? ? ? 6.476   3.172  1.730  H092 A1L93 33 
A1L93 H102 H6  H 0 0 N N N N N N ? ? ? 8.670   2.694  0.597  H102 A1L93 34 
A1L93 H101 H7  H 0 0 N N N N N N ? ? ? 8.064   1.312  1.544  H101 A1L93 35 
A1L93 H122 H8  H 0 0 N N N N N N ? ? ? 7.017   -0.558 0.306  H122 A1L93 36 
A1L93 H121 H9  H 0 0 N N N N N N ? ? ? 6.923   -0.425 -1.468 H121 A1L93 37 
A1L93 H131 H10 H 0 0 N N N N N N ? ? ? 0.619   1.202  -0.262 H131 A1L93 38 
A1L93 H162 H14 H 0 0 N N N N N N ? ? ? -1.678  -3.086 -1.026 H162 A1L93 39 
A1L93 H4   H15 H 0 1 N N N N N N ? ? ? -0.933  -3.960 0.337  H4   A1L93 40 
A1L93 H171 H17 H 0 0 N N N N N N ? ? ? -3.184  -3.053 0.947  H171 A1L93 41 
A1L93 H172 H18 H 0 0 N N N N N N ? ? ? -1.892  -2.311 1.927  H172 A1L93 42 
A1L93 H201 H19 H 0 0 N N N N N N ? ? ? -1.253  1.700  -0.982 H201 A1L93 43 
A1L93 H211 H20 H 0 0 N N N N N N ? ? ? -3.571  2.476  -0.906 H211 A1L93 44 
A1L93 H251 H21 H 0 0 N N N N N N ? ? ? -8.311  3.049  0.279  H251 A1L93 45 
A1L93 H262 H22 H 0 0 N N N N N N ? ? ? -8.893  0.061  1.034  H262 A1L93 46 
A1L93 H261 H23 H 0 0 N N N N N N ? ? ? -10.054 1.479  1.244  H261 A1L93 47 
A1L93 H272 H24 H 0 0 N N N N N N ? ? ? -9.980  1.909  -1.255 H272 A1L93 48 
A1L93 H271 H25 H 0 0 N N N N N N ? ? ? -8.819  0.492  -1.465 H271 A1L93 49 
A1L93 H281 H26 H 0 0 N N N N N N ? ? ? -4.779  -1.243 0.849  H281 A1L93 50 
# 
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 
A1L93 O01 C02  DOUB N N 1  
A1L93 C02 N03  SING N N 2  
A1L93 C02 N15  SING N N 3  
A1L93 N03 C04  DOUB N N 4  
A1L93 C04 O05  SING N N 5  
A1L93 C04 C13  SING N N 6  
A1L93 O05 C06  SING N N 7  
A1L93 C06 C07  SING N N 8  
A1L93 C07 O08  SING N N 9  
A1L93 C07 C12  SING N N 10 
A1L93 O08 C09  SING N N 11 
A1L93 C09 C10  SING N N 12 
A1L93 C10 O11  SING N N 13 
A1L93 O11 C12  SING N N 14 
A1L93 C13 C14  DOUB N N 15 
A1L93 C14 C19  SING N N 16 
A1L93 C16 C17  SING N N 17 
A1L93 C17 C18  SING N N 18 
A1L93 C18 C19  DOUB Y N 19 
A1L93 C18 C28  SING Y N 20 
A1L93 C19 C20  SING Y N 21 
A1L93 C20 C21  DOUB Y N 22 
A1L93 C21 C22  SING Y N 23 
A1L93 C22 C23  SING N N 24 
A1L93 C22 C28  DOUB Y N 25 
A1L93 C23 C24  TRIP N N 26 
A1L93 C24 C25  SING N N 27 
A1L93 C25 C26  SING N N 28 
A1L93 C25 C27  SING N N 29 
A1L93 C26 C27  SING N N 30 
A1L93 C06 H061 SING N N 31 
A1L93 C06 H062 SING N N 32 
A1L93 C07 H071 SING N N 33 
A1L93 C09 H091 SING N N 34 
A1L93 C09 H092 SING N N 35 
A1L93 C10 H102 SING N N 36 
A1L93 C10 H101 SING N N 37 
A1L93 C12 H122 SING N N 38 
A1L93 C12 H121 SING N N 39 
A1L93 C13 H131 SING N N 40 
A1L93 C16 H162 SING N N 41 
A1L93 C16 H4   SING N N 42 
A1L93 C17 H171 SING N N 43 
A1L93 C17 H172 SING N N 44 
A1L93 C20 H201 SING N N 45 
A1L93 C21 H211 SING N N 46 
A1L93 C25 H251 SING N N 47 
A1L93 C26 H262 SING N N 48 
A1L93 C26 H261 SING N N 49 
A1L93 C27 H272 SING N N 50 
A1L93 C27 H271 SING N N 51 
A1L93 C28 H281 SING N N 52 
A1L93 C16 N15  SING N N 53 
A1L93 C14 N15  SING N N 54 
# 
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 
A1L93 InChI            InChI                1.06  "InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1" 
A1L93 InChIKey         InChI                1.06  IRBAWVGZNJIROV-SFHVURJKSA-N                                                                                                                                    
A1L93 SMILES_CANONICAL CACTVS               3.385 "O=C1N=C(OC[C@@H]2COCCO2)C=C3N1CCc4cc(ccc34)C#CC5CC5"                                                                                                          
A1L93 SMILES           CACTVS               3.385 "O=C1N=C(OC[CH]2COCCO2)C=C3N1CCc4cc(ccc34)C#CC5CC5"                                                                                                            
A1L93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C#CC3CC3)CCN4C2=CC(=NC4=O)OC[C@@H]5COCCO5"                                                                                                          
A1L93 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C#CC3CC3)CCN4C2=CC(=NC4=O)OCC5COCCO5"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1L93 
_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        "9-(2-cyclopropylethynyl)-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-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 
A1L93 "Create component"   2025-06-05 PDBJ 
A1L93 "Modify coordinates" 2026-06-23 RCSB 
A1L93 "Initial release"    2026-07-01 RCSB 
# 
