data_A1I92
# 
_chem_comp.id                                    A1I92 
_chem_comp.name                                  "5-[4-[3-[[4-(2-methoxyphenyl)phenyl]methylamino]propanoylamino]butylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H35 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-07 
_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                        577.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I92 
_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        9QSU 
_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 
A1I92 C10 C1  C 0 1 Y N N N N N 36.377 -5.283 2.944  9.460   0.554  1.396  C10 A1I92 1  
A1I92 C13 C2  C 0 1 Y N N N N N 37.279 -3.116 1.527  8.317   1.111  -1.068 C13 A1I92 2  
A1I92 C15 C3  C 0 1 N N N N N N 39.052 -2.628 3.211  6.447   2.363  0.023  C15 A1I92 3  
A1I92 C17 C4  C 0 1 N N N N N N 40.910 -1.295 2.634  4.030   2.207  0.001  C17 A1I92 4  
A1I92 C22 C5  C 0 1 N N N N N N 44.746 1.532  1.795  -0.875  2.094  -0.059 C22 A1I92 5  
A1I92 C24 C6  C 0 1 N N N N N N 46.609 2.949  0.794  -3.366  1.900  -0.080 C24 A1I92 6  
A1I92 C01 C7  C 0 1 N N N N N N 31.998 -4.154 3.027  10.571  -3.623 -1.783 C01 A1I92 7  
A1I92 C03 C8  C 0 1 Y N N N N N 33.320 -5.663 1.864  11.431  -1.906 -0.381 C03 A1I92 8  
A1I92 C04 C9  C 0 1 Y N N N N N 32.197 -6.372 1.416  12.610  -2.631 -0.310 C04 A1I92 9  
A1I92 C05 C10 C 0 1 Y N N N N N 32.315 -7.166 0.291  13.672  -2.154 0.434  C05 A1I92 10 
A1I92 C06 C11 C 0 1 Y N N N N N 33.550 -7.253 -0.367 13.566  -0.951 1.111  C06 A1I92 11 
A1I92 C07 C12 C 0 1 Y N N N N N 34.678 -6.537 0.090  12.398  -0.219 1.048  C07 A1I92 12 
A1I92 C08 C13 C 0 1 Y N N N N N 34.589 -5.723 1.217  11.323  -0.688 0.297  C08 A1I92 13 
A1I92 C09 C14 C 0 1 Y N N N N N 35.747 -4.956 1.742  10.065  0.094  0.227  C09 A1I92 14 
A1I92 C11 C15 C 0 1 Y N N N N N 37.441 -4.532 3.420  8.290   1.281  1.324  C11 A1I92 15 
A1I92 C12 C16 C 0 1 Y N N N N N 37.914 -3.432 2.715  7.719   1.559  0.095  C12 A1I92 16 
A1I92 C14 C17 C 0 1 Y N N N N N 36.218 -3.857 1.052  9.482   0.373  -1.008 C14 A1I92 17 
A1I92 C18 C18 C 0 1 N N N N N N 41.634 -0.660 1.506  2.853   1.232  0.051  C18 A1I92 18 
A1I92 C19 C19 C 0 1 N N N N N N 42.539 0.424  1.935  1.559   2.002  -0.019 C19 A1I92 19 
A1I92 C23 C20 C 0 1 N N N N N N 46.013 1.561  0.996  -2.053  1.118  -0.009 C23 A1I92 20 
A1I92 C25 C21 C 0 1 N N N N N N 45.573 4.038  0.804  -4.543  0.924  -0.030 C25 A1I92 21 
A1I92 C27 C22 C 0 1 Y N N N N N 45.501 4.876  -1.596 -7.008  1.000  -0.068 C27 A1I92 22 
A1I92 C29 C23 C 0 1 Y N N N N N 45.703 4.080  -3.808 -8.151  -1.036 0.060  C29 A1I92 23 
A1I92 C30 C24 C 0 1 Y N N N N N 46.349 3.244  -4.718 -8.081  -2.432 0.162  C30 A1I92 24 
A1I92 C31 C25 C 0 1 Y N N N N N 45.968 3.185  -6.032 -9.250  -3.181 0.196  C31 A1I92 25 
A1I92 C32 C26 C 0 1 Y N N N N N 44.914 3.965  -6.491 -10.500 -2.549 0.129  C32 A1I92 26 
A1I92 C33 C27 C 0 1 Y N N N N N 44.259 4.801  -5.631 -10.583 -1.192 0.030  C33 A1I92 27 
A1I92 C34 C28 C 0 1 Y N N N N N 44.631 4.873  -4.282 -9.421  -0.418 -0.006 C34 A1I92 28 
A1I92 C35 C29 C 0 1 Y N N N N N 43.954 5.734  -3.344 -9.483  1.043  -0.105 C35 A1I92 29 
A1I92 C36 C30 C 0 1 Y N N N N N 44.373 5.764  -1.993 -8.259  1.753  -0.137 C36 A1I92 30 
A1I92 C37 C31 C 0 1 Y N N N N N 43.689 6.625  -1.096 -8.304  3.146  -0.231 C37 A1I92 31 
A1I92 C38 C32 C 0 1 Y N N N N N 42.633 7.411  -1.566 -9.526  3.759  -0.289 C38 A1I92 32 
A1I92 C40 C33 C 0 1 Y N N N N N 42.858 6.588  -3.706 -10.679 1.754  -0.169 C40 A1I92 33 
A1I92 C41 C34 C 0 1 N N N N N N 46.649 2.269  -7.007 -9.176  -4.652 0.303  C41 A1I92 34 
A1I92 N16 N1  N 0 1 N N N N N N 39.526 -1.542 2.398  5.292   1.457  0.069  N16 A1I92 35 
A1I92 N21 N2  N 0 1 N N N N N N 43.819 0.484  1.411  0.382   1.345  0.009  N21 A1I92 36 
A1I92 N26 N3  N 0 1 N N N N N N 45.845 5.020  -0.197 -5.801  1.672  -0.098 N26 A1I92 37 
A1I92 N28 N4  N 0 1 Y N N N N N 46.141 4.078  -2.455 -7.021  -0.308 0.026  N28 A1I92 38 
A1I92 N39 N5  N 0 1 Y N N N N N 42.219 7.406  -2.858 -10.654 3.069  -0.258 N39 A1I92 39 
A1I92 O02 O1  O 0 1 N N N N N N 33.216 -4.871 2.961  10.385  -2.374 -1.112 O02 A1I92 40 
A1I92 O20 O2  O 0 1 N N N N N N 42.154 1.244  2.740  1.577   3.211  -0.101 O20 A1I92 41 
A1I92 O42 O3  O 0 1 N N N N N N 46.029 2.027  -8.081 -8.095  -5.203 0.360  O42 A1I92 42 
A1I92 O43 O4  O 0 1 N N N N N N 47.737 1.801  -6.607 -10.308 -5.382 0.336  O43 A1I92 43 
A1I92 H1  H1  H 0 1 N N N N N N 36.030 -6.134 3.512  9.905   0.337  2.356  H1  A1I92 44 
A1I92 H2  H2  H 0 1 N N N N N N 37.624 -2.266 0.957  7.872   1.337  -2.026 H2  A1I92 45 
A1I92 H3  H3  H 0 1 N N N N N N 39.897 -3.317 3.359  6.403   3.051  0.868  H3  A1I92 46 
A1I92 H4  H4  H 0 1 N N N N N N 38.752 -2.202 4.180  6.427   2.930  -0.908 H4  A1I92 47 
A1I92 H5  H5  H 0 1 N N N N N N 41.396 -2.257 2.853  3.994   2.773  -0.930 H5  A1I92 48 
A1I92 H6  H6  H 0 1 N N N N N N 40.994 -0.634 3.509  3.970   2.894  0.845  H6  A1I92 49 
A1I92 H7  H7  H 0 1 N N N N N N 45.010 1.387  2.853  -0.911  2.659  -0.990 H7  A1I92 50 
A1I92 H8  H8  H 0 1 N N N N N N 44.240 2.501  1.673  -0.936  2.780  0.786  H8  A1I92 51 
A1I92 H9  H9  H 0 1 N N N N N N 47.130 2.969  -0.174 -3.427  2.586  0.765  H9  A1I92 52 
A1I92 H10 H10 H 0 1 N N N N N N 47.329 3.143  1.602  -3.402  2.465  -1.011 H10 A1I92 53 
A1I92 H11 H11 H 0 1 N N N N N N 31.984 -3.537 3.937  11.403  -3.539 -2.482 H11 A1I92 54 
A1I92 H12 H12 H 0 1 N N N N N N 31.906 -3.506 2.143  10.788  -4.400 -1.050 H12 A1I92 55 
A1I92 H13 H13 H 0 1 N N N N N N 31.157 -4.862 3.051  9.662   -3.880 -2.328 H13 A1I92 56 
A1I92 H14 H14 H 0 1 N N N N N N 31.256 -6.299 1.941  12.698  -3.570 -0.837 H14 A1I92 57 
A1I92 H15 H15 H 0 1 N N N N N N 31.462 -7.716 -0.079 14.589  -2.721 0.487  H15 A1I92 58 
A1I92 H16 H16 H 0 1 N N N N N N 33.640 -7.881 -1.241 14.399  -0.587 1.694  H16 A1I92 59 
A1I92 H17 H17 H 0 1 N N N N N N 35.616 -6.621 -0.438 12.318  0.718  1.579  H17 A1I92 60 
A1I92 H18 H18 H 0 1 N N N N N N 37.910 -4.806 4.354  7.818   1.634  2.230  H18 A1I92 61 
A1I92 H19 H19 H 0 1 N N N N N N 35.747 -3.572 0.123  9.948   0.023  -1.918 H19 A1I92 62 
A1I92 H20 H20 H 0 1 N N N N N N 40.895 -0.243 0.806  2.914   0.545  -0.794 H20 A1I92 63 
A1I92 H21 H21 H 0 1 N N N N N N 42.229 -1.431 0.994  2.889   0.666  0.982  H21 A1I92 64 
A1I92 H22 H22 H 0 1 N N N N N N 45.803 1.131  0.005  -1.992  0.432  -0.853 H22 A1I92 65 
A1I92 H23 H23 H 0 1 N N N N N N 46.759 0.940  1.514  -2.016  0.553  0.922  H23 A1I92 66 
A1I92 H24 H24 H 0 1 N N N N N N 45.572 4.523  1.791  -4.483  0.238  -0.874 H24 A1I92 67 
A1I92 H25 H25 H 0 1 N N N N N N 44.585 3.595  0.612  -4.507  0.358  0.901  H25 A1I92 68 
A1I92 H26 H26 H 0 1 N N N N N N 47.169 2.629  -4.379 -7.121  -2.924 0.213  H26 A1I92 69 
A1I92 H27 H27 H 0 1 N N N N N N 44.613 3.911  -7.527 -11.403 -3.141 0.156  H27 A1I92 70 
A1I92 H28 H28 H 0 1 N N N N N N 43.446 5.412  -5.995 -11.550 -0.714 -0.021 H28 A1I92 71 
A1I92 H29 H29 H 0 1 N N N N N N 43.982 6.673  -0.058 -7.394  3.727  -0.258 H29 A1I92 72 
A1I92 H30 H30 H 0 1 N N N N N N 42.121 8.054  -0.866 -9.571  4.835  -0.362 H30 A1I92 73 
A1I92 H31 H31 H 0 1 N N N N N N 42.525 6.570  -4.733 -11.623 1.231  -0.147 H31 A1I92 74 
A1I92 H32 H32 H 0 1 N N N N N N 39.004 -0.717 2.617  5.321   0.874  0.892  H32 A1I92 75 
A1I92 H34 H34 H 0 1 N N N N N N 44.111 -0.210 0.753  0.368   0.378  0.075  H34 A1I92 76 
A1I92 H35 H35 H 0 1 N N N N N N 46.835 5.160  -0.176 -5.787  2.640  -0.163 H35 A1I92 77 
A1I92 H36 H36 H 0 1 N N N N N N 48.077 1.192  -7.252 -10.209 -6.342 0.406  H36 A1I92 78 
# 
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 
A1I92 O42 C41 DOUB N N 1  
A1I92 C41 O43 SING N N 2  
A1I92 C41 C31 SING N N 3  
A1I92 C32 C31 DOUB Y N 4  
A1I92 C32 C33 SING Y N 5  
A1I92 C31 C30 SING Y N 6  
A1I92 C33 C34 DOUB Y N 7  
A1I92 C30 C29 DOUB Y N 8  
A1I92 C34 C29 SING Y N 9  
A1I92 C34 C35 SING Y N 10 
A1I92 C29 N28 SING Y N 11 
A1I92 C40 C35 DOUB Y N 12 
A1I92 C40 N39 SING Y N 13 
A1I92 C35 C36 SING Y N 14 
A1I92 N39 C38 DOUB Y N 15 
A1I92 N28 C27 DOUB Y N 16 
A1I92 C36 C27 SING Y N 17 
A1I92 C36 C37 DOUB Y N 18 
A1I92 C27 N26 SING N N 19 
A1I92 C38 C37 SING Y N 20 
A1I92 C06 C07 DOUB Y N 21 
A1I92 C06 C05 SING Y N 22 
A1I92 N26 C25 SING N N 23 
A1I92 C07 C08 SING Y N 24 
A1I92 C05 C04 DOUB Y N 25 
A1I92 C24 C25 SING N N 26 
A1I92 C24 C23 SING N N 27 
A1I92 C23 C22 SING N N 28 
A1I92 C14 C13 DOUB Y N 29 
A1I92 C14 C09 SING Y N 30 
A1I92 C08 C09 SING N N 31 
A1I92 C08 C03 DOUB Y N 32 
A1I92 N21 C22 SING N N 33 
A1I92 N21 C19 SING N N 34 
A1I92 C04 C03 SING Y N 35 
A1I92 C18 C19 SING N N 36 
A1I92 C18 C17 SING N N 37 
A1I92 C13 C12 SING Y N 38 
A1I92 C09 C10 DOUB Y N 39 
A1I92 C03 O02 SING N N 40 
A1I92 C19 O20 DOUB N N 41 
A1I92 N16 C17 SING N N 42 
A1I92 N16 C15 SING N N 43 
A1I92 C12 C15 SING N N 44 
A1I92 C12 C11 DOUB Y N 45 
A1I92 C10 C11 SING Y N 46 
A1I92 O02 C01 SING N N 47 
A1I92 C10 H1  SING N N 48 
A1I92 C13 H2  SING N N 49 
A1I92 C15 H3  SING N N 50 
A1I92 C15 H4  SING N N 51 
A1I92 C17 H5  SING N N 52 
A1I92 C17 H6  SING N N 53 
A1I92 C22 H7  SING N N 54 
A1I92 C22 H8  SING N N 55 
A1I92 C24 H9  SING N N 56 
A1I92 C24 H10 SING N N 57 
A1I92 C01 H11 SING N N 58 
A1I92 C01 H12 SING N N 59 
A1I92 C01 H13 SING N N 60 
A1I92 C04 H14 SING N N 61 
A1I92 C05 H15 SING N N 62 
A1I92 C06 H16 SING N N 63 
A1I92 C07 H17 SING N N 64 
A1I92 C11 H18 SING N N 65 
A1I92 C14 H19 SING N N 66 
A1I92 C18 H20 SING N N 67 
A1I92 C18 H21 SING N N 68 
A1I92 C23 H22 SING N N 69 
A1I92 C23 H23 SING N N 70 
A1I92 C25 H24 SING N N 71 
A1I92 C25 H25 SING N N 72 
A1I92 C30 H26 SING N N 73 
A1I92 C32 H27 SING N N 74 
A1I92 C33 H28 SING N N 75 
A1I92 C37 H29 SING N N 76 
A1I92 C38 H30 SING N N 77 
A1I92 C40 H31 SING N N 78 
A1I92 N16 H32 SING N N 79 
A1I92 N21 H34 SING N N 80 
A1I92 N26 H35 SING N N 81 
A1I92 O43 H36 SING N N 82 
# 
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 
A1I92 InChI            InChI                1.06  "InChI=1S/C34H35N5O4/c1-43-31-7-3-2-6-26(31)24-10-8-23(9-11-24)21-35-19-15-32(40)37-16-4-5-17-38-33-28-14-18-36-22-29(28)27-13-12-25(34(41)42)20-30(27)39-33/h2-3,6-14,18,20,22,35H,4-5,15-17,19,21H2,1H3,(H,37,40)(H,38,39)(H,41,42)" 
A1I92 InChIKey         InChI                1.06  MLRACBBMQSUECU-UHFFFAOYSA-N                                                                                                                                                                                                            
A1I92 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1c2ccc(CNCCC(=O)NCCCCNc3nc4cc(ccc4c5cnccc35)C(O)=O)cc2"                                                                                                                                                                      
A1I92 SMILES           CACTVS               3.385 "COc1ccccc1c2ccc(CNCCC(=O)NCCCCNc3nc4cc(ccc4c5cnccc35)C(O)=O)cc2"                                                                                                                                                                      
A1I92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1c2ccc(cc2)CNCCC(=O)NCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O"                                                                                                                                                                      
A1I92 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1c2ccc(cc2)CNCCC(=O)NCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O"                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I92 
_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-[4-[3-[[4-(2-methoxyphenyl)phenyl]methylamino]propanoylamino]butylamino]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 
A1I92 "Create component" 2025-04-07 PDBE 
A1I92 "Initial release"  2025-07-30 RCSB 
# 
