data_A1I9L
# 
_chem_comp.id                                    A1I9L 
_chem_comp.name                                  "5-[2-[4-[[3-aminocarbonyl-5-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 F3 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-03 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        570.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I9L 
_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        9QQX 
_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 
A1I9L C4  C1  C 0 1 Y N N N N N -125.448 -183.492 311.770 8.442   -0.776 0.358  C4  A1I9L 1  
A1I9L C5  C2  C 0 1 Y N N N N N -125.216 -183.669 310.391 7.975   0.480  -0.095 C5  A1I9L 2  
A1I9L C6  C3  C 0 1 Y N N N N N -125.077 -184.980 309.877 8.837   1.584  -0.039 C6  A1I9L 3  
A1I9L C7  C4  C 0 1 Y N N N N N -125.216 -181.362 309.980 5.866   -0.359 -0.657 C7  A1I9L 4  
A1I9L C10 C5  C 0 1 Y N N N N N -125.947 -179.596 313.206 5.793   -4.013 0.151  C10 A1I9L 5  
A1I9L C15 C6  C 0 1 N N N N N N -121.003 -179.825 307.828 0.521   0.856  -1.429 C15 A1I9L 6  
A1I9L C17 C7  C 0 1 N N N N N N -118.715 -179.134 308.613 -1.810  0.472  -0.615 C17 A1I9L 7  
A1I9L C21 C8  C 0 1 Y N N N N N -113.662 -178.857 311.342 -7.143  0.881  0.989  C21 A1I9L 8  
A1I9L C22 C9  C 0 1 Y N N N N N -112.320 -179.196 311.263 -8.472  0.859  0.587  C22 A1I9L 9  
A1I9L C26 C10 C 0 1 N N N N N N -111.213 -177.226 308.229 -8.863  -2.740 -0.428 C26 A1I9L 10 
A1I9L C1  C11 C 0 1 Y N N N N N -125.122 -186.075 310.708 10.124  1.429  0.456  C1  A1I9L 11 
A1I9L C2  C12 C 0 1 Y N N N N N -125.325 -185.888 312.074 10.568  0.176  0.900  C2  A1I9L 12 
A1I9L C3  C13 C 0 1 Y N N N N N -125.493 -184.637 312.586 9.740   -0.905 0.857  C3  A1I9L 13 
A1I9L C9  C14 C 0 1 Y N N N N N -125.695 -179.757 311.881 5.361   -2.795 -0.300 C9  A1I9L 14 
A1I9L C11 C15 C 0 1 Y N N N N N -125.836 -181.842 313.620 7.886   -3.203 0.719  C11 A1I9L 15 
A1I9L C14 C16 C 0 1 N N N N N N -123.167 -180.744 307.633 2.789   1.209  -2.121 C14 A1I9L 16 
A1I9L C16 C17 C 0 1 N N N N N N -120.209 -178.863 308.676 -0.336  0.514  -0.208 C16 A1I9L 17 
A1I9L C18 C18 C 0 1 N N N N N N -117.919 -178.316 309.612 -2.666  0.130  0.605  C18 A1I9L 18 
A1I9L C19 C19 C 0 1 N N N N N N -115.700 -177.727 310.400 -4.936  -0.236 1.364  C19 A1I9L 19 
A1I9L C23 C20 C 0 1 Y N N N N N -111.515 -178.703 310.248 -9.037  -0.317 0.124  C23 A1I9L 20 
A1I9L C25 C21 C 0 1 Y N N N N N -113.422 -177.540 309.349 -6.932  -1.448 0.471  C25 A1I9L 21 
A1I9L C27 C22 C 0 1 N N N N N N -110.797 -179.773 312.968 -10.578 1.899  0.217  C27 A1I9L 22 
A1I9L F2  F1  F 0 1 N N N N N N -110.899 -180.342 314.155 -10.617 1.495  -1.121 F2  A1I9L 23 
A1I9L F   F2  F 0 1 N N N N N N -109.693 -180.233 312.410 -11.195 3.148  0.345  F   A1I9L 24 
A1I9L F1  F3  F 0 1 N N N N N N -110.651 -178.460 313.185 -11.253 0.962  1.007  F1  A1I9L 25 
A1I9L O3  O1  O 0 1 N N N N N N -111.830 -180.114 312.193 -9.218  1.994  0.647  O3  A1I9L 26 
A1I9L C24 C23 C 0 1 Y N N N N N -112.067 -177.857 309.293 -8.267  -1.479 0.064  C24 A1I9L 27 
A1I9L N5  N1  N 0 1 N N N N N N -110.067 -177.816 307.925 -10.153 -2.767 -0.820 N5  A1I9L 28 
A1I9L O2  O2  O 0 1 N N N N N N -111.598 -176.187 307.678 -8.191  -3.751 -0.479 O2  A1I9L 29 
A1I9L C20 C24 C 0 1 Y N N N N N -114.225 -178.037 310.369 -6.378  -0.269 0.925  C20 A1I9L 30 
A1I9L N4  N2  N 0 1 N N N N N N -116.484 -178.604 309.534 -4.082  0.090  0.214  N4  A1I9L 31 
A1I9L O1  O3  O 0 1 N N N N N N -122.380 -179.663 308.117 1.898   0.896  -1.048 O1  A1I9L 32 
A1I9L C13 C25 C 0 1 N N N N N N -124.624 -180.388 307.725 4.228   1.223  -1.602 C13 A1I9L 33 
A1I9L N3  N3  N 0 1 N N N N N N -125.067 -180.271 309.107 4.603   -0.125 -1.167 N3  A1I9L 34 
A1I9L C8  C26 C 0 1 Y N N N N N -125.498 -181.064 311.368 6.234   -1.707 -0.224 C8  A1I9L 35 
A1I9L C12 C27 C 0 1 Y N N N N N -125.592 -182.152 312.266 7.533   -1.924 0.295  C12 A1I9L 36 
A1I9L N2  N4  N 0 1 Y N N N N N -126.014 -180.607 314.088 7.013   -4.185 0.631  N2  A1I9L 37 
A1I9L N1  N5  N 0 1 Y N N N N N -125.084 -182.614 309.517 6.727   0.626  -0.574 N1  A1I9L 38 
A1I9L C   C28 C 0 1 N N N N N N -124.909 -187.463 310.165 11.033  2.594  0.514  C   A1I9L 39 
A1I9L O   O4  O 0 1 N N N N N N -124.336 -188.319 310.881 10.652  3.682  0.129  O   A1I9L 40 
A1I9L N   N6  N 0 1 N N N N N N -125.232 -187.686 308.893 12.284  2.448  0.994  N   A1I9L 41 
A1I9L H1  H1  H 0 1 N N N N N N -124.933 -185.123 308.816 8.500   2.552  -0.380 H1  A1I9L 42 
A1I9L H2  H2  H 0 1 N N N N N N -126.103 -178.592 313.573 5.123   -4.858 0.104  H2  A1I9L 43 
A1I9L H3  H3  H 0 1 N N N N N N -120.697 -180.857 308.055 0.378   0.097  -2.197 H3  A1I9L 44 
A1I9L H4  H4  H 0 1 N N N N N N -120.822 -179.615 306.764 0.224   1.830  -1.820 H4  A1I9L 45 
A1I9L H5  H5  H 0 1 N N N N N N -118.544 -180.201 308.819 -2.107  1.446  -1.006 H5  A1I9L 46 
A1I9L H6  H6  H 0 1 N N N N N N -118.358 -178.894 307.601 -1.953  -0.287 -1.384 H6  A1I9L 47 
A1I9L H7  H7  H 0 1 N N N N N N -114.268 -179.228 312.155 -6.705  1.800  1.349  H7  A1I9L 48 
A1I9L H8  H8  H 0 1 N N N N N N -125.349 -186.743 312.733 11.572  0.068  1.283  H8  A1I9L 49 
A1I9L H9  H9  H 0 1 N N N N N N -125.665 -184.521 313.646 10.089  -1.866 1.206  H9  A1I9L 50 
A1I9L H10 H10 H 0 1 N N N N N N -125.645 -178.900 311.226 4.361   -2.673 -0.689 H10 A1I9L 51 
A1I9L H11 H11 H 0 1 N N N N N N -125.882 -182.660 314.324 8.873   -3.388 1.117  H11 A1I9L 52 
A1I9L H12 H12 H 0 1 N N N N N N -122.970 -181.640 308.240 2.693   0.456  -2.905 H12 A1I9L 53 
A1I9L H13 H13 H 0 1 N N N N N N -122.905 -180.946 306.584 2.539   2.189  -2.526 H13 A1I9L 54 
A1I9L H14 H14 H 0 1 N N N N N N -120.398 -177.839 308.320 -0.039  -0.459 0.183  H14 A1I9L 55 
A1I9L H15 H15 H 0 1 N N N N N N -120.541 -178.955 309.721 -0.192  1.273  0.561  H15 A1I9L 56 
A1I9L H16 H16 H 0 1 N N N N N N -118.079 -177.248 309.405 -2.370  -0.843 0.996  H16 A1I9L 57 
A1I9L H17 H17 H 0 1 N N N N N N -118.274 -178.550 310.626 -2.523  0.890  1.374  H17 A1I9L 58 
A1I9L H18 H18 H 0 1 N N N N N N -115.847 -176.687 310.072 -4.809  0.520  2.138  H18 A1I9L 59 
A1I9L H19 H19 H 0 1 N N N N N N -116.061 -177.840 311.433 -4.655  -1.212 1.760  H19 A1I9L 60 
A1I9L H20 H20 H 0 1 N N N N N N -110.470 -178.973 310.200 -10.071 -0.335 -0.189 H20 A1I9L 61 
A1I9L H21 H21 H 0 1 N N N N N N -113.853 -176.901 308.592 -6.334  -2.346 0.431  H21 A1I9L 62 
A1I9L H22 H22 H 0 1 N N N N N N -109.473 -177.422 307.224 -10.689 -1.960 -0.779 H22 A1I9L 63 
A1I9L H23 H23 H 0 1 N N N N N N -109.796 -178.655 308.397 -10.544 -3.594 -1.143 H23 A1I9L 64 
A1I9L H24 H24 H 0 1 N N N N N N -116.330 -179.552 309.811 -4.365  0.960  -0.211 H24 A1I9L 65 
A1I9L H26 H26 H 0 1 N N N N N N -124.788 -179.427 307.216 4.898   1.548  -2.398 H26 A1I9L 66 
A1I9L H27 H27 H 0 1 N N N N N N -125.214 -181.172 307.227 4.303   1.911  -0.760 H27 A1I9L 67 
A1I9L H28 H28 H 0 1 N N N N N N -124.414 -179.657 309.550 3.966   -0.853 -1.237 H28 A1I9L 68 
A1I9L H29 H29 H 0 1 N N N N N N -125.018 -188.566 308.470 12.588  1.580  1.301  H29 A1I9L 69 
A1I9L H30 H30 H 0 1 N N N N N N -125.688 -186.973 308.361 12.880  3.212  1.032  H30 A1I9L 70 
# 
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 
A1I9L C14 C13 SING N N 1  
A1I9L C14 O1  SING N N 2  
A1I9L O2  C26 DOUB N N 3  
A1I9L C13 N3  SING N N 4  
A1I9L C15 O1  SING N N 5  
A1I9L C15 C16 SING N N 6  
A1I9L N5  C26 SING N N 7  
A1I9L C26 C24 SING N N 8  
A1I9L C17 C16 SING N N 9  
A1I9L C17 C18 SING N N 10 
A1I9L N   C   SING N N 11 
A1I9L N3  C7  SING N N 12 
A1I9L C24 C25 DOUB Y N 13 
A1I9L C24 C23 SING Y N 14 
A1I9L C25 C20 SING Y N 15 
A1I9L N1  C7  DOUB Y N 16 
A1I9L N1  C5  SING Y N 17 
A1I9L N4  C18 SING N N 18 
A1I9L N4  C19 SING N N 19 
A1I9L C6  C5  SING Y N 20 
A1I9L C6  C1  DOUB Y N 21 
A1I9L C7  C8  SING Y N 22 
A1I9L C   C1  SING N N 23 
A1I9L C   O   DOUB N N 24 
A1I9L C23 C22 DOUB Y N 25 
A1I9L C20 C19 SING N N 26 
A1I9L C20 C21 DOUB Y N 27 
A1I9L C5  C4  DOUB Y N 28 
A1I9L C1  C2  SING Y N 29 
A1I9L C22 C21 SING Y N 30 
A1I9L C22 O3  SING N N 31 
A1I9L C8  C9  DOUB Y N 32 
A1I9L C8  C12 SING Y N 33 
A1I9L C4  C12 SING Y N 34 
A1I9L C4  C3  SING Y N 35 
A1I9L C9  C10 SING Y N 36 
A1I9L C2  C3  DOUB Y N 37 
A1I9L O3  C27 SING N N 38 
A1I9L C12 C11 DOUB Y N 39 
A1I9L F   C27 SING N N 40 
A1I9L C27 F1  SING N N 41 
A1I9L C27 F2  SING N N 42 
A1I9L C10 N2  DOUB Y N 43 
A1I9L C11 N2  SING Y N 44 
A1I9L C6  H1  SING N N 45 
A1I9L C10 H2  SING N N 46 
A1I9L C15 H3  SING N N 47 
A1I9L C15 H4  SING N N 48 
A1I9L C17 H5  SING N N 49 
A1I9L C17 H6  SING N N 50 
A1I9L C21 H7  SING N N 51 
A1I9L C2  H8  SING N N 52 
A1I9L C3  H9  SING N N 53 
A1I9L C9  H10 SING N N 54 
A1I9L C11 H11 SING N N 55 
A1I9L C14 H12 SING N N 56 
A1I9L C14 H13 SING N N 57 
A1I9L C16 H14 SING N N 58 
A1I9L C16 H15 SING N N 59 
A1I9L C18 H16 SING N N 60 
A1I9L C18 H17 SING N N 61 
A1I9L C19 H18 SING N N 62 
A1I9L C19 H19 SING N N 63 
A1I9L C23 H20 SING N N 64 
A1I9L C25 H21 SING N N 65 
A1I9L N5  H22 SING N N 66 
A1I9L N5  H23 SING N N 67 
A1I9L N4  H24 SING N N 68 
A1I9L C13 H26 SING N N 69 
A1I9L C13 H27 SING N N 70 
A1I9L N3  H28 SING N N 71 
A1I9L N   H29 SING N N 72 
A1I9L N   H30 SING N N 73 
# 
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 
A1I9L InChI            InChI                1.06  "InChI=1S/C28H29F3N6O4/c29-28(30,31)41-20-12-17(11-19(13-20)26(33)39)15-34-6-1-2-9-40-10-8-36-27-22-5-7-35-16-23(22)21-4-3-18(25(32)38)14-24(21)37-27/h3-5,7,11-14,16,34H,1-2,6,8-10,15H2,(H2,32,38)(H2,33,39)(H,36,37)" 
A1I9L InChIKey         InChI                1.06  BYUOTROFDJYVHI-UHFFFAOYSA-N                                                                                                                                                                                              
A1I9L SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(OC(F)(F)F)cc(c3)C(N)=O)c4ccncc24"                                                                                                                                                    
A1I9L SMILES           CACTVS               3.385 "NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(OC(F)(F)F)cc(c3)C(N)=O)c4ccncc24"                                                                                                                                                    
A1I9L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)C(=O)N"                                                                                                                                                    
A1I9L SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)C(=O)N"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I9L 
_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-[4-[[3-aminocarbonyl-5-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I9L "Create component" 2025-04-03 PDBE 
A1I9L "Initial release"  2025-10-22 RCSB 
# 
