data_A1JB4
# 
_chem_comp.id                                    A1JB4 
_chem_comp.name                                  "5-[2-[4-[[3-chloranyl-4-(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                               "C27 H27 Cl F3 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_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                        561.983 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JB4 
_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        9QY7 
_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 
A1JB4 C1  C1  C  0 1 Y N N N N N -5.216 -1.249 16.038 -10.062 1.340  -0.498 C1  A1JB4 1  
A1JB4 N1  N1  N  0 1 Y N N N N N -5.151 2.170  14.844 -6.650  0.634  0.556  N1  A1JB4 2  
A1JB4 C2  C2  C  0 1 Y N N N N N -5.438 -1.110 17.434 -10.490 0.061  -0.880 C2  A1JB4 3  
A1JB4 N2  N2  N  0 1 Y N N N N N -5.992 4.193  19.547 -6.880  -4.235 -0.406 N2  A1JB4 4  
A1JB4 C3  C3  C  0 1 Y N N N N N -5.594 0.153  18.006 -9.648  -1.006 -0.783 C3  A1JB4 5  
A1JB4 N3  N3  N  0 1 N N N N N N -5.127 4.509  14.457 -4.514  -0.059 1.173  N3  A1JB4 6  
A1JB4 C4  C4  C  0 1 Y N N N N N -5.522 1.292  17.171 -8.349  -0.834 -0.300 C4  A1JB4 7  
A1JB4 N4  N4  N  0 1 N N N N N N 3.314  6.230  15.453 4.155   0.234  -0.292 N4  A1JB4 8  
A1JB4 C5  C5  C  0 1 Y N N N N N -5.300 1.121  15.773 -7.898  0.449  0.090  C5  A1JB4 9  
A1JB4 C6  C6  C  0 1 Y N N N N N -5.151 -0.161 15.211 -8.775  1.536  -0.016 C6  A1JB4 10 
A1JB4 C7  C7  C  0 1 Y N N N N N -5.256 3.416  15.339 -5.776  -0.336 0.684  C7  A1JB4 11 
A1JB4 C8  C8  C  0 1 Y N N N N N -5.509 3.725  16.770 -6.126  -1.707 0.314  C8  A1JB4 12 
A1JB4 C9  C9  C  0 1 Y N N N N N -5.667 5.044  17.265 -5.236  -2.776 0.429  C9  A1JB4 13 
A1JB4 C10 C10 C  0 1 Y N N N N N -5.904 5.225  18.639 -5.660  -4.023 0.056  C10 A1JB4 14 
A1JB4 C11 C11 C  0 1 Y N N N N N -5.856 2.924  19.082 -7.766  -3.269 -0.540 C11 A1JB4 15 
A1JB4 C12 C12 C  0 1 Y N N N N N -5.622 2.639  17.668 -7.425  -1.966 -0.185 C12 A1JB4 16 
A1JB4 C13 C13 C  0 1 N N N N N N -4.712 4.354  13.061 -4.157  1.312  1.546  C13 A1JB4 17 
A1JB4 C14 C14 C  0 1 N N N N N N -3.170 4.089  12.936 -2.714  1.343  2.053  C14 A1JB4 18 
A1JB4 C15 C15 C  0 1 N N N N N N -1.056 4.764  13.558 -0.446  0.997  1.357  C15 A1JB4 19 
A1JB4 C16 C16 C  0 1 N N N N N N -0.283 5.977  14.077 0.406   0.616  0.145  C16 A1JB4 20 
A1JB4 C17 C17 C  0 1 N N N N N N 1.134  5.521  14.501 1.884   0.615  0.541  C17 A1JB4 21 
A1JB4 C18 C18 C  0 1 N N N N N N 1.909  6.665  15.136 2.736   0.235  -0.672 C18 A1JB4 22 
A1JB4 F2  F1  F  0 1 N N N N N N 8.638  4.552  19.592 12.444  0.967  0.430  F2  A1JB4 23 
A1JB4 C26 C19 C  0 1 N N N N N N 9.347  5.669  19.341 11.126  1.135  -0.007 C26 A1JB4 24 
A1JB4 F   F2  F  0 1 N N N N N N 10.622 5.431  19.544 10.507  2.133  0.753  F   A1JB4 25 
A1JB4 F1  F3  F  0 1 N N N N N N 9.029  6.561  20.215 11.125  1.506  -1.355 F1  A1JB4 26 
A1JB4 O2  O1  O  0 1 N N N N N N 9.187  6.193  18.042 10.412  -0.094 0.149  O2  A1JB4 27 
A1JB4 C23 C20 C  0 1 Y N N N N N 7.907  6.463  17.597 9.108   -0.102 -0.231 C23 A1JB4 28 
A1JB4 C22 C21 C  0 1 Y N N N N N 7.329  7.715  17.846 8.526   1.048  -0.744 C22 A1JB4 29 
A1JB4 C21 C22 C  0 1 Y N N N N N 6.020  7.918  17.417 7.200   1.038  -1.130 C21 A1JB4 30 
A1JB4 C24 C23 C  0 1 Y N N N N N 7.231  5.463  16.906 8.356   -1.263 -0.112 C24 A1JB4 31 
A1JB4 CL  CL1 CL 0 0 N N N N N N 8.074  4.072  16.466 9.080   -2.705 0.529  CL  A1JB4 32 
A1JB4 C25 C24 C  0 1 Y N N N N N 5.918  5.640  16.487 7.030   -1.270 -0.505 C25 A1JB4 33 
A1JB4 C20 C25 C  0 1 Y N N N N N 5.310  6.891  16.774 6.451   -0.119 -1.006 C20 A1JB4 34 
A1JB4 C19 C26 C  0 1 N N N N N N 3.858  7.134  16.496 5.006   -0.128 -1.433 C19 A1JB4 35 
A1JB4 O1  O2  O  0 1 N N N N N N -2.424 5.158  13.420 -1.827  0.998  0.987  O1  A1JB4 36 
A1JB4 C   C27 C  0 1 N N N N N N -5.016 -2.591 15.429 -10.985 2.489  -0.615 C   A1JB4 37 
A1JB4 O   O3  O  0 1 N N N N N N -5.324 -2.897 14.221 -10.618 3.599  -0.285 O   A1JB4 38 
A1JB4 N   N5  N  0 1 N N N N N N -4.483 -3.492 16.267 -12.234 2.304  -1.088 N   A1JB4 39 
A1JB4 H1  H1  H  0 1 N N N N N N -5.486 -1.990 18.058 -11.494 -0.079 -1.254 H1  A1JB4 40 
A1JB4 H2  H2  H  0 1 N N N N N N -5.767 0.259  19.067 -9.987  -1.988 -1.079 H2  A1JB4 41 
A1JB4 H3  H3  H  0 1 N N N N N N -4.462 5.126  14.877 -3.864  -0.773 1.269  H3  A1JB4 42 
A1JB4 H4  H4  H  0 1 N N N N N N 3.308  5.289  15.791 4.427   1.126  0.093  H4  A1JB4 43 
A1JB4 H6  H6  H  0 1 N N N N N N -4.989 -0.283 14.150 -8.451  2.524  0.276  H6  A1JB4 44 
A1JB4 H7  H7  H  0 1 N N N N N N -5.607 5.893  16.600 -4.235  -2.623 0.804  H7  A1JB4 45 
A1JB4 H8  H8  H  0 1 N N N N N N -6.024 6.234  19.005 -4.979  -4.857 0.142  H8  A1JB4 46 
A1JB4 H9  H9  H  0 1 N N N N N N -5.923 2.101  19.778 -8.752  -3.486 -0.921 H9  A1JB4 47 
A1JB4 H10 H10 H  0 1 N N N N N N -4.961 5.274  12.512 -4.250  1.961  0.676  H10 A1JB4 48 
A1JB4 H11 H11 H  0 1 N N N N N N -5.256 3.505  12.620 -4.826  1.660  2.333  H11 A1JB4 49 
A1JB4 H12 H12 H  0 1 N N N N N N -2.915 3.187  13.512 -2.477  2.344  2.414  H12 A1JB4 50 
A1JB4 H13 H13 H  0 1 N N N N N N -2.920 3.931  11.877 -2.599  0.627  2.867  H13 A1JB4 51 
A1JB4 H14 H14 H  0 1 N N N N N N -0.974 3.932  14.273 -0.285  0.274  2.156  H14 A1JB4 52 
A1JB4 H15 H15 H  0 1 N N N N N N -0.654 4.451  12.583 -0.162  1.991  1.703  H15 A1JB4 53 
A1JB4 H16 H16 H  0 1 N N N N N N -0.206 6.734  13.282 0.122   -0.377 -0.201 H16 A1JB4 54 
A1JB4 H17 H17 H  0 1 N N N N N N -0.808 6.407  14.943 0.244   1.339  -0.655 H17 A1JB4 55 
A1JB4 H18 H18 H  0 1 N N N N N N 1.045  4.700  15.228 2.168   1.609  0.887  H18 A1JB4 56 
A1JB4 H19 H19 H  0 1 N N N N N N 1.678  5.167  13.613 2.046   -0.108 1.340  H19 A1JB4 57 
A1JB4 H20 H20 H  0 1 N N N N N N 1.941  7.514  14.437 2.575   0.958  -1.471 H20 A1JB4 58 
A1JB4 H21 H21 H  0 1 N N N N N N 1.406  6.973  16.065 2.452   -0.759 -1.018 H21 A1JB4 59 
A1JB4 H22 H22 H  0 1 N N N N N N 7.879  8.494  18.352 9.109   1.952  -0.840 H22 A1JB4 60 
A1JB4 H23 H23 H  0 1 N N N N N N 5.546  8.875  17.580 6.747   1.933  -1.529 H23 A1JB4 61 
A1JB4 H24 H24 H  0 1 N N N N N N 5.383  4.860  15.966 6.444   -2.171 -0.410 H24 A1JB4 62 
A1JB4 H25 H25 H  0 1 N N N N N N 3.734  8.174  16.160 4.738   -1.125 -1.785 H25 A1JB4 63 
A1JB4 H26 H26 H  0 1 N N N N N N 3.291  6.979  17.426 4.860   0.592  -2.238 H26 A1JB4 64 
A1JB4 H27 H27 H  0 1 N N N N N N -4.317 -4.428 15.955 -12.527 1.418  -1.351 H27 A1JB4 65 
A1JB4 H28 H28 H  0 1 N N N N N N -4.252 -3.228 17.204 -12.840 3.058  -1.165 H28 A1JB4 66 
# 
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 
A1JB4 C14 C13 SING N N 1  
A1JB4 C14 O1  SING N N 2  
A1JB4 C13 N3  SING N N 3  
A1JB4 O1  C15 SING N N 4  
A1JB4 C15 C16 SING N N 5  
A1JB4 C16 C17 SING N N 6  
A1JB4 O   C   DOUB N N 7  
A1JB4 N3  C7  SING N N 8  
A1JB4 C17 C18 SING N N 9  
A1JB4 N1  C7  DOUB Y N 10 
A1JB4 N1  C5  SING Y N 11 
A1JB4 C18 N4  SING N N 12 
A1JB4 C6  C5  DOUB Y N 13 
A1JB4 C6  C1  SING Y N 14 
A1JB4 C7  C8  SING Y N 15 
A1JB4 C   C1  SING N N 16 
A1JB4 C   N   SING N N 17 
A1JB4 N4  C19 SING N N 18 
A1JB4 C5  C4  SING Y N 19 
A1JB4 C1  C2  DOUB Y N 20 
A1JB4 CL  C24 SING N N 21 
A1JB4 C25 C20 DOUB Y N 22 
A1JB4 C25 C24 SING Y N 23 
A1JB4 C19 C20 SING N N 24 
A1JB4 C8  C9  DOUB Y N 25 
A1JB4 C8  C12 SING Y N 26 
A1JB4 C20 C21 SING Y N 27 
A1JB4 C24 C23 DOUB Y N 28 
A1JB4 C4  C12 SING Y N 29 
A1JB4 C4  C3  DOUB Y N 30 
A1JB4 C9  C10 SING Y N 31 
A1JB4 C21 C22 DOUB Y N 32 
A1JB4 C2  C3  SING Y N 33 
A1JB4 C23 C22 SING Y N 34 
A1JB4 C23 O2  SING N N 35 
A1JB4 C12 C11 DOUB Y N 36 
A1JB4 O2  C26 SING N N 37 
A1JB4 C10 N2  DOUB Y N 38 
A1JB4 C11 N2  SING Y N 39 
A1JB4 C26 F   SING N N 40 
A1JB4 C26 F2  SING N N 41 
A1JB4 C26 F1  SING N N 42 
A1JB4 C2  H1  SING N N 43 
A1JB4 C3  H2  SING N N 44 
A1JB4 N3  H3  SING N N 45 
A1JB4 N4  H4  SING N N 46 
A1JB4 C6  H6  SING N N 47 
A1JB4 C9  H7  SING N N 48 
A1JB4 C10 H8  SING N N 49 
A1JB4 C11 H9  SING N N 50 
A1JB4 C13 H10 SING N N 51 
A1JB4 C13 H11 SING N N 52 
A1JB4 C14 H12 SING N N 53 
A1JB4 C14 H13 SING N N 54 
A1JB4 C15 H14 SING N N 55 
A1JB4 C15 H15 SING N N 56 
A1JB4 C16 H16 SING N N 57 
A1JB4 C16 H17 SING N N 58 
A1JB4 C17 H18 SING N N 59 
A1JB4 C17 H19 SING N N 60 
A1JB4 C18 H20 SING N N 61 
A1JB4 C18 H21 SING N N 62 
A1JB4 C22 H22 SING N N 63 
A1JB4 C21 H23 SING N N 64 
A1JB4 C25 H24 SING N N 65 
A1JB4 C19 H25 SING N N 66 
A1JB4 C19 H26 SING N N 67 
A1JB4 N   H27 SING N N 68 
A1JB4 N   H28 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 
A1JB4 InChI            InChI                1.06  "InChI=1S/C27H27ClF3N5O3/c28-22-13-17(3-6-24(22)39-27(29,30)31)15-33-8-1-2-11-38-12-10-35-26-20-7-9-34-16-21(20)19-5-4-18(25(32)37)14-23(19)36-26/h3-7,9,13-14,16,33H,1-2,8,10-12,15H2,(H2,32,37)(H,35,36)" 
A1JB4 InChIKey         InChI                1.06  KFSMADUCMQUOPB-UHFFFAOYSA-N                                                                                                                                                                                 
A1JB4 SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)c4ccncc24"                                                                                                                                           
A1JB4 SMILES           CACTVS               3.385 "NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)c4ccncc24"                                                                                                                                           
A1JB4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CNCCCCOCCNc2c3ccncc3c4ccc(cc4n2)C(=O)N)Cl)OC(F)(F)F"                                                                                                                                             
A1JB4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CNCCCCOCCNc2c3ccncc3c4ccc(cc4n2)C(=O)N)Cl)OC(F)(F)F"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JB4 
_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-chloranyl-4-(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 
A1JB4 "Create component" 2025-05-07 PDBE 
A1JB4 "Initial release"  2025-10-22 RCSB 
# 
