data_A1L3Y
# 
_chem_comp.id                                    A1L3Y 
_chem_comp.name                                  "~{N}-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethyl]-2-[9-(2-azanylethoxy)-2-oxidanylidene-10~{H}-pyrimido[5,4-b][1,4]benzoxazin-3-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 N6 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-22 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        492.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3Y 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9J6P 
_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 
A1L3Y C10 C1  C 0 1 N N N N N N 12.331 17.652 13.807 -3.805  -0.684 -0.067 C10 A1L3Y 1  
A1L3Y C13 C2  C 0 1 N N N N N N 15.832 20.236 14.205 0.003   -2.039 -1.077 C13 A1L3Y 2  
A1L3Y C15 C3  C 0 1 N N N N N N 13.393 19.897 13.567 -1.602  -0.201 -0.839 C15 A1L3Y 3  
A1L3Y C17 C4  C 0 1 Y N N N N N 8.890  19.366 12.406 -4.804  3.228  -0.969 C17 A1L3Y 4  
A1L3Y C20 C5  C 0 1 Y N N N N N 8.796  16.634 13.055 -6.761  1.463  -0.105 C20 A1L3Y 5  
A1L3Y C21 C6  C 0 1 N N N N N N 8.232  14.889 14.627 -9.068  1.079  0.329  C21 A1L3Y 6  
A1L3Y C22 C7  C 0 1 N N N N N N 8.214  13.306 14.776 -10.000 -0.026 0.832  C22 A1L3Y 7  
A1L3Y C01 C8  C 0 1 N N N N N N 20.026 19.129 19.092 6.341   -2.434 -0.474 C01 A1L3Y 8  
A1L3Y C02 C9  C 0 1 N N N N N N 19.554 17.889 18.261 6.897   -1.413 -1.470 C02 A1L3Y 9  
A1L3Y C03 C10 C 0 1 N N N N N N 22.502 17.550 16.414 8.940   3.141  0.975  C03 A1L3Y 10 
A1L3Y C06 C11 C 0 1 N N N N N N 19.079 17.352 15.884 7.592   0.872  -1.660 C06 A1L3Y 11 
A1L3Y C07 C12 C 0 1 N N N N N N 18.812 21.141 18.294 4.419   -2.924 0.872  C07 A1L3Y 12 
A1L3Y C08 C13 C 0 1 N N N N N N 20.482 17.207 15.157 7.740   2.167  -0.857 C08 A1L3Y 13 
A1L3Y C09 C14 C 0 1 Y N N N N N 10.043 17.370 13.222 -5.432  1.064  -0.140 C09 A1L3Y 14 
A1L3Y C11 C15 C 0 1 N N N N N N 14.597 18.046 14.352 -2.272  -2.392 -0.294 C11 A1L3Y 15 
A1L3Y C12 C16 C 0 1 Y N N N N N 10.030 18.756 12.879 -4.448  1.948  -0.572 C12 A1L3Y 16 
A1L3Y C14 C17 C 0 1 N N N N N N 15.953 20.495 15.731 0.889   -2.009 0.141  C14 A1L3Y 17 
A1L3Y C16 C18 C 0 1 N N N N N N 12.309 19.100 13.452 -2.839  0.247  -0.512 C16 A1L3Y 18 
A1L3Y C18 C19 C 0 1 Y N N N N N 7.732  18.649 12.257 -6.129  3.623  -0.932 C18 A1L3Y 19 
A1L3Y C19 C20 C 0 1 Y N N N N N 7.671  17.295 12.572 -7.107  2.747  -0.503 C19 A1L3Y 20 
A1L3Y C23 C21 C 0 1 N N N N N N 17.325 21.315 17.812 3.029   -2.399 1.239  C23 A1L3Y 21 
A1L3Y N02 N1  N 0 1 N N N N N N 9.447  12.658 14.303 -9.686  -0.330 2.234  N02 A1L3Y 22 
A1L3Y N03 N2  N 0 1 N N N N N N 11.290 16.816 13.714 -5.069  -0.236 0.257  N03 A1L3Y 23 
A1L3Y N04 N3  N 0 1 N N N N N N 13.590 17.193 14.265 -3.493  -1.966 0.030  N04 A1L3Y 24 
A1L3Y N05 N4  N 0 1 N N N N N N 14.625 19.403 14.019 -1.328  -1.537 -0.726 N05 A1L3Y 25 
A1L3Y N06 N5  N 0 1 N N N N N N 17.135 21.041 16.350 2.167   -2.428 0.055  N06 A1L3Y 26 
A1L3Y O01 O1  O 0 1 N N N N N N 21.449 16.662 16.034 8.724   1.985  0.163  O01 A1L3Y 27 
A1L3Y O02 O2  O 0 1 N N N N N N 19.059 18.331 16.953 7.074   -0.156 -0.814 O02 A1L3Y 28 
A1L3Y O03 O3  O 0 1 N N N N N N 18.927 20.043 19.212 5.032   -2.034 -0.063 O03 A1L3Y 29 
A1L3Y O05 O4  O 0 1 N N N N N N 11.124 19.604 12.997 -3.145  1.566  -0.607 O05 A1L3Y 30 
A1L3Y O06 O5  O 0 1 N N N N N N 15.790 17.628 14.798 -2.006  -3.579 -0.197 O06 A1L3Y 31 
A1L3Y O07 O6  O 0 1 N N N N N N 15.001 20.218 16.434 0.453   -1.608 1.199  O07 A1L3Y 32 
A1L3Y O08 O7  O 0 1 N N N N N N 8.650  15.284 13.329 -7.722  0.599  0.319  O08 A1L3Y 33 
A1L3Y H1  H1  H 0 1 N N N N N N 16.722 19.704 13.837 0.434   -1.410 -1.856 H1  A1L3Y 34 
A1L3Y H2  H2  H 0 1 N N N N N N 15.724 21.188 13.665 -0.080  -3.063 -1.442 H2  A1L3Y 35 
A1L3Y H3  H3  H 0 1 N N N N N N 13.309 20.941 13.304 -0.844  0.487  -1.185 H3  A1L3Y 36 
A1L3Y H5  H5  H 0 1 N N N N N N 8.909  20.415 12.151 -4.046  3.919  -1.308 H5  A1L3Y 37 
A1L3Y H6  H6  H 0 1 N N N N N N 8.926  15.310 15.370 -9.358  1.366  -0.682 H6  A1L3Y 38 
A1L3Y H7  H7  H 0 1 N N N N N N 7.219  15.277 14.810 -9.141  1.944  0.988  H7  A1L3Y 39 
A1L3Y H8  H8  H 0 1 N N N N N N 7.368  12.911 14.194 -11.034 0.309  0.755  H8  A1L3Y 40 
A1L3Y H9  H9  H 0 1 N N N N N N 8.076  13.058 15.839 -9.862  -0.922 0.226  H9  A1L3Y 41 
A1L3Y H10 H10 H 0 1 N N N N N N 20.349 18.804 20.092 6.289   -3.414 -0.949 H10 A1L3Y 42 
A1L3Y H11 H11 H 0 1 N N N N N N 20.864 19.622 18.578 6.995   -2.486 0.396  H11 A1L3Y 43 
A1L3Y H12 H12 H 0 1 N N N N N N 18.748 17.372 18.802 7.856   -1.763 -1.850 H12 A1L3Y 44 
A1L3Y H13 H13 H 0 1 N N N N N N 20.400 17.201 18.118 6.198   -1.296 -2.298 H13 A1L3Y 45 
A1L3Y H14 H14 H 0 1 N N N N N N 22.359 18.580 16.772 9.276   3.967  0.348  H14 A1L3Y 46 
A1L3Y H15 H15 H 0 1 N N N N N N 23.555 17.259 16.545 8.010   3.415  1.471  H15 A1L3Y 47 
A1L3Y H17 H17 H 0 1 N N N N N N 18.331 17.646 15.133 6.908   1.037  -2.492 H17 A1L3Y 48 
A1L3Y H18 H18 H 0 1 N N N N N N 18.808 16.374 16.308 8.566   0.570  -2.045 H18 A1L3Y 49 
A1L3Y H19 H19 H 0 1 N N N N N N 19.454 20.950 17.421 5.033   -2.986 1.770  H19 A1L3Y 50 
A1L3Y H20 H20 H 0 1 N N N N N N 19.139 22.065 18.794 4.327   -3.914 0.425  H20 A1L3Y 51 
A1L3Y H21 H21 H 0 1 N N N N N N 20.370 16.544 14.287 8.050   2.973  -1.522 H21 A1L3Y 52 
A1L3Y H22 H22 H 0 1 N N N N N N 20.818 18.199 14.821 6.784   2.421  -0.399 H22 A1L3Y 53 
A1L3Y H23 H23 H 0 1 N N N N N N 6.847  19.146 11.887 -6.402  4.621  -1.243 H23 A1L3Y 54 
A1L3Y H24 H24 H 0 1 N N N N N N 6.745  16.754 12.441 -8.139  3.061  -0.476 H24 A1L3Y 55 
A1L3Y H25 H25 H 0 1 N N N N N N 17.011 22.349 18.016 2.598   -3.028 2.018  H25 A1L3Y 56 
A1L3Y H26 H26 H 0 1 N N N N N N 16.691 20.620 18.382 3.112   -1.375 1.604  H26 A1L3Y 57 
A1L3Y H27 H27 H 0 1 N N N N N N 9.371  11.668 14.424 -9.744  0.500  2.806  H27 A1L3Y 58 
A1L3Y H28 H28 H 0 1 N N N N N N 9.582  12.866 13.334 -10.288 -1.057 2.590  H28 A1L3Y 59 
A1L3Y H31 H31 H 0 1 N N N N N N 17.902 21.258 15.746 2.517   -2.749 -0.791 H31 A1L3Y 60 
A1L3Y C04 C04 C 0 1 N N N N N N ?      ?      ?      10.008  2.832  2.027  C04 A1L3Y 61 
A1L3Y N01 N01 N 0 1 N N N N N N ?      ?      ?      11.292  2.579  1.361  N01 A1L3Y 62 
A1L3Y H29 H29 H 0 1 N N N N N N ?      ?      ?      10.109  3.683  2.701  H29 A1L3Y 63 
A1L3Y H32 H32 H 0 1 N N N N N N ?      ?      ?      9.713   1.951  2.596  H32 A1L3Y 64 
A1L3Y H33 H33 H 0 1 N N N N N N ?      ?      ?      11.556  3.357  0.775  H33 A1L3Y 65 
A1L3Y H34 H34 H 0 1 N N N N N N ?      ?      ?      12.014  2.373  2.035  H34 A1L3Y 66 
A1L3Y H4  H4  H 0 1 N N N N N N 11.368 15.853 13.972 -5.690  -0.801 0.744  H4  A1L3Y 67 
# 
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 
A1L3Y C18 C17 SING Y N 1  
A1L3Y C18 C19 DOUB Y N 2  
A1L3Y C17 C12 DOUB Y N 3  
A1L3Y C19 C20 SING Y N 4  
A1L3Y C12 O05 SING N N 5  
A1L3Y C12 C09 SING Y N 6  
A1L3Y O05 C16 SING N N 7  
A1L3Y C20 C09 DOUB Y N 8  
A1L3Y C20 O08 SING N N 9  
A1L3Y C09 N03 SING N N 10 
A1L3Y O08 C21 SING N N 11 
A1L3Y C16 C15 DOUB N N 12 
A1L3Y C16 C10 SING N N 13 
A1L3Y C15 N05 SING N N 14 
A1L3Y N03 C10 SING N N 15 
A1L3Y C10 N04 DOUB N N 16 
A1L3Y N05 C13 SING N N 17 
A1L3Y N05 C11 SING N N 18 
A1L3Y C13 C14 SING N N 19 
A1L3Y N04 C11 SING N N 20 
A1L3Y N02 C22 SING N N 21 
A1L3Y C11 O06 DOUB N N 22 
A1L3Y C21 C22 SING N N 23 
A1L3Y C08 C06 SING N N 24 
A1L3Y C08 O01 SING N N 25 
A1L3Y C14 N06 SING N N 26 
A1L3Y C14 O07 DOUB N N 27 
A1L3Y C06 O02 SING N N 28 
A1L3Y O01 C03 SING N N 29 
A1L3Y N06 C23 SING N N 30 
A1L3Y O02 C02 SING N N 31 
A1L3Y C23 C07 SING N N 32 
A1L3Y C02 C01 SING N N 33 
A1L3Y C07 O03 SING N N 34 
A1L3Y C01 O03 SING N N 35 
A1L3Y C13 H1  SING N N 36 
A1L3Y C13 H2  SING N N 37 
A1L3Y C15 H3  SING N N 38 
A1L3Y C17 H5  SING N N 39 
A1L3Y C21 H6  SING N N 40 
A1L3Y C21 H7  SING N N 41 
A1L3Y C22 H8  SING N N 42 
A1L3Y C22 H9  SING N N 43 
A1L3Y C01 H10 SING N N 44 
A1L3Y C01 H11 SING N N 45 
A1L3Y C02 H12 SING N N 46 
A1L3Y C02 H13 SING N N 47 
A1L3Y C03 H14 SING N N 48 
A1L3Y C03 H15 SING N N 49 
A1L3Y C06 H17 SING N N 50 
A1L3Y C06 H18 SING N N 51 
A1L3Y C07 H19 SING N N 52 
A1L3Y C07 H20 SING N N 53 
A1L3Y C08 H21 SING N N 54 
A1L3Y C08 H22 SING N N 55 
A1L3Y C18 H23 SING N N 56 
A1L3Y C19 H24 SING N N 57 
A1L3Y C23 H25 SING N N 58 
A1L3Y C23 H26 SING N N 59 
A1L3Y N02 H27 SING N N 60 
A1L3Y N02 H28 SING N N 61 
A1L3Y N06 H31 SING N N 62 
A1L3Y C03 C04 SING N N 63 
A1L3Y C04 N01 SING N N 64 
A1L3Y C04 H29 SING N N 65 
A1L3Y C04 H32 SING N N 66 
A1L3Y N01 H33 SING N N 67 
A1L3Y N01 H34 SING N N 68 
A1L3Y N03 H4  SING N N 69 
# 
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 
A1L3Y InChI            InChI                1.06  "InChI=1S/C22H32N6O7/c23-4-7-31-10-12-33-13-11-32-9-6-25-19(29)15-28-14-18-21(27-22(28)30)26-20-16(34-8-5-24)2-1-3-17(20)35-18/h1-3,14H,4-13,15,23-24H2,(H,25,29)(H,26,27,30)" 
A1L3Y InChIKey         InChI                1.06  IOPVLKFMUHLRKC-UHFFFAOYSA-N                                                                                                                                                    
A1L3Y SMILES_CANONICAL CACTVS               3.385 "NCCOCCOCCOCCNC(=O)CN1C=C2Oc3cccc(OCCN)c3NC2=NC1=O"                                                                                                                            
A1L3Y SMILES           CACTVS               3.385 "NCCOCCOCCOCCNC(=O)CN1C=C2Oc3cccc(OCCN)c3NC2=NC1=O"                                                                                                                            
A1L3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)OCCN)NC3=NC(=O)N(C=C3O2)CC(=O)NCCOCCOCCOCCN"                                                                                                                      
A1L3Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)OCCN)NC3=NC(=O)N(C=C3O2)CC(=O)NCCOCCOCCOCCN"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L3Y 
_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        "~{N}-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethyl]-2-[9-(2-azanylethoxy)-2-oxidanylidene-10~{H}-pyrimido[5,4-b][1,4]benzoxazin-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3Y "Create component" 2024-08-22 PDBJ 
A1L3Y "Initial release"  2025-01-15 RCSB 
# 
