data_A1I90
# 
_chem_comp.id                                    A1I90 
_chem_comp.name                                  "5-[7-[(3-chloranyl-4-phenyl-phenyl)methylamino]heptylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H33 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-07 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        553.094 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I90 
_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        9QSR 
_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 
A1I90 C13  C1  C  0 1 Y N N N N N 43.973 6.148  -5.065 8.626   -1.993 -0.101 C13  A1I90 1  
A1I90 C17  C2  C  0 1 Y N N N N N 43.650 6.996  -2.802 6.855   -3.633 -0.115 C17  A1I90 2  
A1I90 C20  C3  C  0 1 N N N N N N 45.889 2.597  -1.535 2.546   -0.920 0.079  C20  A1I90 3  
A1I90 C21  C4  C  0 1 N N N N N N 45.244 1.842  -0.327 1.539   0.231  0.142  C21  A1I90 4  
A1I90 C22  C5  C  0 1 N N N N N N 43.704 1.983  -0.100 0.118   -0.335 0.156  C22  A1I90 5  
A1I90 C24  C6  C  0 1 N N N N N N 41.527 0.515  0.360  -2.310  0.249  0.234  C24  A1I90 6  
A1I90 C28  C7  C  0 1 Y N N N N N 37.657 -2.604 1.706  -7.062  1.340  0.383  C28  A1I90 7  
A1I90 C02  C8  C  0 1 N N N N N N 46.834 2.510  -8.671 10.099  3.529  0.049  C02  A1I90 8  
A1I90 C04  C9  C  0 1 Y N N N N N 46.085 3.476  -7.717 9.713   2.104  0.010  C04  A1I90 9  
A1I90 C05  C10 C  0 1 Y N N N N N 45.095 4.336  -8.227 10.705  1.115  -0.046 C05  A1I90 10 
A1I90 C06  C11 C  0 1 Y N N N N N 44.396 5.201  -7.395 10.363  -0.204 -0.083 C06  A1I90 11 
A1I90 C07  C12 C  0 1 Y N N N N N 44.645 5.277  -6.002 9.019   -0.581 -0.063 C07  A1I90 12 
A1I90 C08  C13 C  0 1 Y N N N N N 45.646 4.423  -5.487 8.003   0.401  -0.007 C08  A1I90 13 
A1I90 C09  C14 C  0 1 Y N N N N N 46.337 3.537  -6.364 8.370   1.753  0.030  C09  A1I90 14 
A1I90 C11  C15 C  0 1 Y N N N N N 45.359 5.210  -3.260 6.286   -1.187 -0.019 C11  A1I90 15 
A1I90 C12  C16 C  0 1 Y N N N N N 44.311 6.137  -3.691 7.243   -2.292 -0.079 C12  A1I90 16 
A1I90 C14  C17 C  0 1 Y N N N N N 42.953 7.079  -5.420 9.543   -3.039 -0.153 C14  A1I90 17 
A1I90 C16  C18 C  0 1 Y N N N N N 42.669 7.849  -3.260 7.828   -4.594 -0.159 C16  A1I90 18 
A1I90 C19  C19 C  0 1 N N N N N N 46.449 4.038  -1.239 3.967   -0.354 0.065  C19  A1I90 19 
A1I90 C23  C20 C  0 1 N N N N N N 43.032 0.808  0.695  -0.889  0.816  0.219  C23  A1I90 20 
A1I90 C25  C21 C  0 1 N N N N N N 40.882 -0.707 1.120  -3.317  1.400  0.297  C25  A1I90 21 
A1I90 C27  C22 C  0 1 N N N N N N 38.637 -1.475 2.069  -5.677  1.935  0.371  C27  A1I90 22 
A1I90 C29  C23 C  0 1 Y N N N N N 36.597 -2.953 2.554  -7.666  1.028  1.587  C29  A1I90 23 
A1I90 C30  C24 C  0 1 Y N N N N N 35.684 -3.981 2.270  -8.934  0.483  1.606  C30  A1I90 24 
A1I90 C31  C25 C  0 1 Y N N N N N 35.782 -4.752 1.107  -9.606  0.248  0.408  C31  A1I90 25 
A1I90 C32  C26 C  0 1 Y N N N N N 36.845 -4.382 0.297  -8.992  0.565  -0.803 C32  A1I90 26 
A1I90 C33  C27 C  0 1 Y N N N N N 37.772 -3.365 0.546  -7.725  1.114  -0.809 C33  A1I90 27 
A1I90 C35  C28 C  0 1 Y N N N N N 34.858 -5.836 0.715  -10.969 -0.338 0.422  C35  A1I90 28 
A1I90 C36  C29 C  0 1 Y N N N N N 35.247 -7.184 0.753  -11.995 0.260  -0.308 C36  A1I90 29 
A1I90 C37  C30 C  0 1 Y N N N N N 34.382 -8.210 0.358  -13.260 -0.290 -0.292 C37  A1I90 30 
A1I90 C38  C31 C  0 1 Y N N N N N 33.104 -7.921 -0.110 -13.512 -1.432 0.446  C38  A1I90 31 
A1I90 C39  C32 C  0 1 Y N N N N N 32.704 -6.590 -0.162 -12.498 -2.030 1.173  C39  A1I90 32 
A1I90 C40  C33 C  0 1 Y N N N N N 33.571 -5.566 0.230  -11.227 -1.492 1.160  C40  A1I90 33 
A1I90 N10  N1  N  0 1 Y N N N N N 45.982 4.409  -4.112 6.703   0.056  0.012  N10  A1I90 34 
A1I90 N15  N2  N  0 1 Y N N N N N 42.313 7.895  -4.580 9.113   -4.284 -0.179 N15  A1I90 35 
A1I90 N18  N3  N  0 1 N N N N N N 45.728 5.156  -1.863 4.931   -1.455 0.004  N18  A1I90 36 
A1I90 N26  N4  N  0 1 N N N N N N 39.383 -0.825 0.935  -4.681  0.856  0.311  N26  A1I90 37 
A1I90 O01  O1  O  0 1 N N N N N N 46.217 2.129  -9.695 9.243   4.390  0.098  O01  A1I90 38 
A1I90 O03  O2  O  0 1 N N N N N N 47.954 2.169  -8.301 11.401  3.875  0.030  O03  A1I90 39 
A1I90 CL34 CL1 CL 0 0 N N N N N N 36.991 -5.313 -1.147 -9.825  0.282  -2.300 CL34 A1I90 40 
A1I90 H1   H1  H  0 1 N N N N N N 43.911 6.989  -1.754 5.810   -3.905 -0.099 H1   A1I90 41 
A1I90 H2   H2  H  0 1 N N N N N N 45.123 2.690  -2.319 2.419   -1.561 0.951  H2   A1I90 42 
A1I90 H3   H3  H  0 1 N N N N N N 46.723 1.983  -1.907 2.377   -1.501 -0.827 H3   A1I90 43 
A1I90 H4   H4  H  0 1 N N N N N N 45.456 0.771  -0.462 1.708   0.812  1.048  H4   A1I90 44 
A1I90 H5   H5  H  0 1 N N N N N N 45.742 2.203  0.585  1.666   0.873  -0.730 H5   A1I90 45 
A1I90 H6   H6  H  0 1 N N N N N N 43.527 2.915  0.457  -0.051  -0.916 -0.750 H6   A1I90 46 
A1I90 H7   H7  H  0 1 N N N N N N 43.220 2.047  -1.086 -0.009  -0.977 1.028  H7   A1I90 47 
A1I90 H8   H8  H  0 1 N N N N N N 40.944 1.414  0.610  -2.479  -0.332 -0.673 H8   A1I90 48 
A1I90 H9   H9  H  0 1 N N N N N N 44.875 4.323  -9.284 11.747  1.400  -0.061 H9   A1I90 49 
A1I90 H10  H10 H  0 1 N N N N N N 43.637 5.838  -7.824 11.134  -0.959 -0.126 H10  A1I90 50 
A1I90 H11  H11 H  0 1 N N N N N N 47.091 2.885  -5.950 7.610   2.519  0.074  H11  A1I90 51 
A1I90 H12  H12 H  0 1 N N N N N N 42.673 7.128  -6.462 10.603  -2.831 -0.171 H12  A1I90 52 
A1I90 H13  H13 H  0 1 N N N N N N 42.168 8.499  -2.558 7.538   -5.634 -0.177 H13  A1I90 53 
A1I90 H14  H14 H  0 1 N N N N N N 47.490 4.072  -1.591 4.094   0.288  -0.808 H14  A1I90 54 
A1I90 H15  H15 H  0 1 N N N N N N 46.425 4.190  -0.150 4.136   0.228  0.971  H15  A1I90 55 
A1I90 H16  H16 H  0 1 N N N N N N 43.606 -0.108 0.489  -0.720  1.397  1.126  H16  A1I90 56 
A1I90 H17  H17 H  0 1 N N N N N N 41.350 -1.631 0.750  -3.148  1.981  1.203  H17  A1I90 57 
A1I90 H18  H18 H  0 1 N N N N N N 41.090 -0.595 2.194  -3.190  2.042  -0.575 H18  A1I90 58 
A1I90 H19  H19 H  0 1 N N N N N N 39.383 -1.893 2.760  -5.567  2.580  -0.501 H19  A1I90 59 
A1I90 H20  H20 H  0 1 N N N N N N 38.062 -0.689 2.581  -5.524  2.520  1.278  H20  A1I90 60 
A1I90 H21  H21 H  0 1 N N N N N N 36.476 -2.402 3.475  -7.145  1.210  2.516  H21  A1I90 61 
A1I90 H22  H22 H  0 1 N N N N N N 34.885 -4.182 2.968  -9.405  0.239  2.547  H22  A1I90 62 
A1I90 H23  H23 H  0 1 N N N N N N 38.570 -3.172 -0.155 -7.248  1.360  -1.746 H23  A1I90 63 
A1I90 H24  H24 H  0 1 N N N N N N 36.240 -7.436 1.096  -11.799 1.152  -0.885 H24  A1I90 64 
A1I90 H25  H25 H  0 1 N N N N N N 34.710 -9.237 0.417  -14.056 0.173  -0.857 H25  A1I90 65 
A1I90 H26  H26 H  0 1 N N N N N N 32.439 -8.711 -0.425 -14.504 -1.859 0.456  H26  A1I90 66 
A1I90 H27  H27 H  0 1 N N N N N N 31.711 -6.345 -0.510 -12.700 -2.921 1.747  H27  A1I90 67 
A1I90 H28  H28 H  0 1 N N N N N N 33.241 -4.540 0.157  -10.436 -1.959 1.727  H28  A1I90 68 
A1I90 H29  H29 H  0 1 N N N N N N 46.294 5.965  -1.702 4.618   -2.373 -0.019 H29  A1I90 69 
A1I90 H30  H30 H  0 1 N N N N N N 39.015 0.097  0.813  -4.841  0.261  -0.488 H30  A1I90 70 
A1I90 H32  H32 H  0 1 N N N N N N 48.317 1.546  -8.920 11.605  4.820  0.056  H32  A1I90 71 
A1I90 H33  H33 H  0 1 N N N N N N 41.453 0.318  -0.720 -2.437  -0.392 1.106  H33  A1I90 72 
A1I90 H34  H34 H  0 1 N N N N N N 43.097 1.048  1.767  -0.762  1.457  -0.653 H34  A1I90 73 
# 
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 
A1I90 O01  C02 DOUB N N 1  
A1I90 C02  O03 SING N N 2  
A1I90 C02  C04 SING N N 3  
A1I90 C05  C04 DOUB Y N 4  
A1I90 C05  C06 SING Y N 5  
A1I90 C04  C09 SING Y N 6  
A1I90 C06  C07 DOUB Y N 7  
A1I90 C09  C08 DOUB Y N 8  
A1I90 C07  C08 SING Y N 9  
A1I90 C07  C13 SING Y N 10 
A1I90 C08  N10 SING Y N 11 
A1I90 C14  C13 DOUB Y N 12 
A1I90 C14  N15 SING Y N 13 
A1I90 C13  C12 SING Y N 14 
A1I90 N15  C16 DOUB Y N 15 
A1I90 N10  C11 DOUB Y N 16 
A1I90 C12  C11 SING Y N 17 
A1I90 C12  C17 DOUB Y N 18 
A1I90 C11  N18 SING N N 19 
A1I90 C16  C17 SING Y N 20 
A1I90 N18  C19 SING N N 21 
A1I90 C20  C19 SING N N 22 
A1I90 C20  C21 SING N N 23 
A1I90 CL34 C32 SING N N 24 
A1I90 C21  C22 SING N N 25 
A1I90 C39  C38 DOUB Y N 26 
A1I90 C39  C40 SING Y N 27 
A1I90 C38  C37 SING Y N 28 
A1I90 C22  C23 SING N N 29 
A1I90 C40  C35 DOUB Y N 30 
A1I90 C32  C33 DOUB Y N 31 
A1I90 C32  C31 SING Y N 32 
A1I90 C37  C36 DOUB Y N 33 
A1I90 C24  C23 SING N N 34 
A1I90 C24  C25 SING N N 35 
A1I90 C33  C28 SING Y N 36 
A1I90 C35  C36 SING Y N 37 
A1I90 C35  C31 SING N N 38 
A1I90 N26  C25 SING N N 39 
A1I90 N26  C27 SING N N 40 
A1I90 C31  C30 DOUB Y N 41 
A1I90 C28  C27 SING N N 42 
A1I90 C28  C29 DOUB Y N 43 
A1I90 C30  C29 SING Y N 44 
A1I90 C17  H1  SING N N 45 
A1I90 C20  H2  SING N N 46 
A1I90 C20  H3  SING N N 47 
A1I90 C21  H4  SING N N 48 
A1I90 C21  H5  SING N N 49 
A1I90 C22  H6  SING N N 50 
A1I90 C22  H7  SING N N 51 
A1I90 C24  H8  SING N N 52 
A1I90 C05  H9  SING N N 53 
A1I90 C06  H10 SING N N 54 
A1I90 C09  H11 SING N N 55 
A1I90 C14  H12 SING N N 56 
A1I90 C16  H13 SING N N 57 
A1I90 C19  H14 SING N N 58 
A1I90 C19  H15 SING N N 59 
A1I90 C23  H16 SING N N 60 
A1I90 C25  H17 SING N N 61 
A1I90 C25  H18 SING N N 62 
A1I90 C27  H19 SING N N 63 
A1I90 C27  H20 SING N N 64 
A1I90 C29  H21 SING N N 65 
A1I90 C30  H22 SING N N 66 
A1I90 C33  H23 SING N N 67 
A1I90 C36  H24 SING N N 68 
A1I90 C37  H25 SING N N 69 
A1I90 C38  H26 SING N N 70 
A1I90 C39  H27 SING N N 71 
A1I90 C40  H28 SING N N 72 
A1I90 N18  H29 SING N N 73 
A1I90 N26  H30 SING N N 74 
A1I90 O03  H32 SING N N 75 
A1I90 C24  H33 SING N N 76 
A1I90 C23  H34 SING N N 77 
# 
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 
A1I90 InChI            InChI                1.06  "InChI=1S/C33H33ClN4O2/c34-30-19-23(11-13-26(30)24-9-5-4-6-10-24)21-35-16-7-2-1-3-8-17-37-32-28-15-18-36-22-29(28)27-14-12-25(33(39)40)20-31(27)38-32/h4-6,9-15,18-20,22,35H,1-3,7-8,16-17,21H2,(H,37,38)(H,39,40)" 
A1I90 InChIKey         InChI                1.06  RWKALSQWOILJQR-UHFFFAOYSA-N                                                                                                                                                                                         
A1I90 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2c(c1)nc(NCCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25"                                                                                                                                                    
A1I90 SMILES           CACTVS               3.385 "OC(=O)c1ccc2c(c1)nc(NCCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25"                                                                                                                                                    
A1I90 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O"                                                                                                                                                      
A1I90 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I90 
_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-[7-[(3-chloranyl-4-phenyl-phenyl)methylamino]heptylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I90 "Create component" 2025-04-07 PDBE 
A1I90 "Initial release"  2025-07-30 RCSB 
# 
