data_A1IMI
# 
_chem_comp.id                                    A1IMI 
_chem_comp.name                                  "5-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethyl]benzimidazol-2-yl]ethyl]-2-methyl-benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H35 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        511.638 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMI 
_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        9GJR 
_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 
A1IMI C5  C1  C 0 1 Y N N N N N -11.701 6.743  10.098 -7.295 -0.685 -1.162 C5  A1IMI 1  
A1IMI C6  C2  C 0 1 N N N N N N -12.157 7.720  9.078  -6.729 -1.519 -2.283 C6  A1IMI 2  
A1IMI C7  C3  C 0 1 Y N N N N N -12.099 6.444  11.363 -6.598 -0.104 -0.141 C7  A1IMI 3  
A1IMI C8  C4  C 0 1 Y N N N N N -13.207 7.083  12.118 -5.136 -0.148 0.114  C8  A1IMI 4  
A1IMI C9  C5  C 0 1 Y N N N N N -14.173 6.287  12.749 -4.519 -1.365 0.416  C9  A1IMI 5  
A1IMI C10 C6  C 0 1 Y N N N N N -15.166 6.847  13.536 -3.174 -1.420 0.654  C10 A1IMI 6  
A1IMI C11 C7  C 0 1 Y N N N N N -13.236 8.471  12.267 -4.388 1.017  0.045  C11 A1IMI 7  
A1IMI C12 C8  C 0 1 Y N N N N N -14.232 9.045  13.057 -3.013 0.968  0.287  C12 A1IMI 8  
A1IMI N3  N1  N 0 1 Y N N N N N -10.414 5.050  10.834 -8.732 0.316  0.018  N3  A1IMI 9  
A1IMI C13 C9  C 0 1 Y N N N N N -15.172 8.229  13.678 -2.409 -0.263 0.595  C13 A1IMI 10 
A1IMI C15 C10 C 0 1 Y N N N N N -15.516 10.358 14.174 -0.893 1.343  0.583  C15 A1IMI 11 
A1IMI C1  C11 C 0 1 N N N N N N -11.268 4.637  13.072 -7.403 1.363  1.875  C1  A1IMI 12 
A1IMI C2  C12 C 0 1 Y N N N N N -11.258 5.375  11.774 -7.604 0.554  0.621  C2  A1IMI 13 
A1IMI C20 C13 C 0 1 Y N N N N N -11.719 12.223 16.591 4.796  2.768  -0.171 C20 A1IMI 14 
A1IMI C19 C14 C 0 1 Y N N N N N -13.037 11.783 16.687 3.575  2.096  -0.266 C19 A1IMI 15 
A1IMI C18 C15 C 0 1 Y N N N N N -14.071 12.442 16.030 2.429  2.797  -0.580 C18 A1IMI 16 
A1IMI C17 C16 C 0 1 N N N N N N -15.494 11.943 16.142 1.111  2.074  -0.682 C17 A1IMI 17 
A1IMI C16 C17 C 0 1 N N N N N N -16.137 11.565 14.795 0.425  2.066  0.686  C16 A1IMI 18 
A1IMI C21 C18 C 0 1 N N N N N N -10.681 11.512 17.288 5.990  2.048  0.154  C21 A1IMI 19 
A1IMI C23 C19 C 0 1 Y N N N N N -11.401 13.350 15.821 4.848  4.144  -0.401 C23 A1IMI 20 
A1IMI C24 C20 C 0 1 N N N N N N -9.976  13.826 15.683 6.161  4.878  -0.302 C24 A1IMI 21 
A1IMI C25 C21 C 0 1 Y N N N N N -12.446 14.001 15.169 3.694  4.831  -0.720 C25 A1IMI 22 
A1IMI C26 C22 C 0 1 Y N N N N N -13.754 13.560 15.269 2.487  4.162  -0.801 C26 A1IMI 23 
A1IMI C28 C23 C 0 1 N N N N N N -17.096 8.681  15.265 -0.023 -0.963 1.115  C28 A1IMI 24 
A1IMI C29 C24 C 0 1 N N N N N N -18.308 8.354  14.426 0.580  -1.529 -0.172 C29 A1IMI 25 
A1IMI C31 C25 C 0 1 N N N N N N -19.192 6.456  15.739 2.728  -1.817 0.852  C31 A1IMI 26 
A1IMI C32 C26 C 0 1 N N N N N N -20.314 6.050  16.684 3.767  -2.848 1.305  C32 A1IMI 27 
A1IMI C34 C27 C 0 1 N N N N N N -21.863 7.508  15.423 3.130  -4.230 -0.708 C34 A1IMI 28 
A1IMI C35 C28 C 0 1 N N N N N N -20.726 7.865  14.484 2.121  -3.134 -1.066 C35 A1IMI 29 
A1IMI C36 C29 C 0 1 N N N N N N -22.623 5.284  16.126 5.484  -3.818 -0.155 C36 A1IMI 30 
A1IMI C38 C30 C 0 1 N N N N N N -22.312 3.962  16.759 6.543  -3.203 0.724  C38 A1IMI 31 
A1IMI N14 N2  N 0 1 Y N N N N N -14.469 10.380 13.380 -2.031 1.905  0.296  N14 A1IMI 32 
A1IMI N22 N3  N 0 1 N N N N N N -9.838  10.941 17.805 6.937  1.476  0.412  N22 A1IMI 33 
A1IMI N27 N4  N 0 1 Y N N N N N -15.990 9.090  14.397 -1.067 0.009  0.779  N27 A1IMI 34 
A1IMI N30 N5  N 1 1 N N N N N N -19.449 7.845  15.257 1.627  -2.503 0.165  N30 A1IMI 35 
A1IMI N33 N6  N 0 1 N N N N N N -21.630 6.199  16.045 4.180  -3.639 0.135  N33 A1IMI 36 
A1IMI O37 O1  O 0 1 N N N N N N -23.758 5.561  15.757 5.806  -4.473 -1.123 O37 A1IMI 37 
A1IMI O4  O2  O 0 1 Y N N N N N -10.686 5.925  9.743  -8.581 -0.361 -0.972 O4  A1IMI 38 
A1IMI H1  H1  H 0 1 N N N N N N -11.558 7.602  8.163  -6.718 -2.568 -1.986 H1  A1IMI 39 
A1IMI H2  H2  H 0 1 N N N N N N -13.218 7.541  8.848  -7.348 -1.400 -3.172 H2  A1IMI 40 
A1IMI H3  H3  H 0 1 N N N N N N -12.034 8.741  9.468  -5.712 -1.192 -2.502 H3  A1IMI 41 
A1IMI H4  H4  H 0 1 N N N N N N -14.142 5.215  12.619 -5.109 -2.269 0.463  H4  A1IMI 42 
A1IMI H5  H5  H 0 1 N N N N N N -15.909 6.231  14.022 -2.706 -2.365 0.887  H5  A1IMI 43 
A1IMI H6  H6  H 0 1 N N N N N N -12.499 9.091  11.778 -4.864 1.957  -0.193 H6  A1IMI 44 
A1IMI H7  H7  H 0 1 N N N N N N -10.496 3.854  13.055 -7.229 2.407  1.611  H7  A1IMI 45 
A1IMI H8  H8  H 0 1 N N N N N N -11.061 5.338  13.894 -8.292 1.291  2.501  H8  A1IMI 46 
A1IMI H9  H9  H 0 1 N N N N N N -12.255 4.176  13.224 -6.542 0.979  2.422  H9  A1IMI 47 
A1IMI H10 H10 H 0 1 N N N N N N -13.261 10.912 17.284 3.529  1.031  -0.094 H10 A1IMI 48 
A1IMI H11 H11 H 0 1 N N N N N N -16.102 12.734 16.605 0.473  2.582  -1.406 H11 A1IMI 49 
A1IMI H12 H12 H 0 1 N N N N N N -15.498 11.053 16.788 1.283  1.048  -1.008 H12 A1IMI 50 
A1IMI H13 H13 H 0 1 N N N N N N -16.026 12.413 14.103 0.253  3.092  1.011  H13 A1IMI 51 
A1IMI H14 H14 H 0 1 N N N N N N -17.206 11.364 14.960 1.063  1.558  1.409  H14 A1IMI 52 
A1IMI H15 H15 H 0 1 N N N N N N -9.753  14.553 16.478 6.649  4.881  -1.276 H15 A1IMI 53 
A1IMI H16 H16 H 0 1 N N N N N N -9.293  12.968 15.770 5.980  5.904  0.018  H16 A1IMI 54 
A1IMI H17 H17 H 0 1 N N N N N N -9.842  14.303 14.701 6.802  4.378  0.424  H17 A1IMI 55 
A1IMI H18 H18 H 0 1 N N N N N N -12.230 14.873 14.570 3.733  5.897  -0.893 H18 A1IMI 56 
A1IMI H19 H19 H 0 1 N N N N N N -14.538 14.091 14.749 1.587  4.704  -1.051 H19 A1IMI 57 
A1IMI H20 H20 H 0 1 N N N N N N -16.799 7.792  15.841 -0.455 -1.773 1.701  H20 A1IMI 58 
A1IMI H21 H21 H 0 1 N N N N N N -17.340 9.501  15.956 0.758  -0.471 1.696  H21 A1IMI 59 
A1IMI H22 H22 H 0 1 N N N N N N -18.033 7.583  13.691 -0.200 -2.021 -0.753 H22 A1IMI 60 
A1IMI H23 H23 H 0 1 N N N N N N -18.631 9.264  13.900 1.013  -0.719 -0.758 H23 A1IMI 61 
A1IMI H24 H24 H 0 1 N N N N N N -19.163 5.767  14.882 2.340  -1.286 1.721  H24 A1IMI 62 
A1IMI H25 H25 H 0 1 N N N N N N -18.230 6.421  16.271 3.195  -1.106 0.171  H25 A1IMI 63 
A1IMI H26 H26 H 0 1 N N N N N N -20.174 4.999  16.976 4.633  -2.336 1.725  H26 A1IMI 64 
A1IMI H27 H27 H 0 1 N N N N N N -20.276 6.687  17.580 3.329  -3.503 2.058  H27 A1IMI 65 
A1IMI H28 H28 H 0 1 N N N N N N -21.936 8.274  16.209 2.626  -5.027 -0.161 H28 A1IMI 66 
A1IMI H29 H29 H 0 1 N N N N N N -22.804 7.475  14.855 3.574  -4.634 -1.617 H29 A1IMI 67 
A1IMI H30 H30 H 0 1 N N N N N N -20.891 8.869  14.066 2.606  -2.383 -1.690 H30 A1IMI 68 
A1IMI H31 H31 H 0 1 N N N N N N -20.676 7.131  13.666 1.285  -3.573 -1.610 H31 A1IMI 69 
A1IMI H32 H32 H 0 1 N N N N N N -23.229 3.357  16.815 6.444  -3.590 1.738  H32 A1IMI 70 
A1IMI H33 H33 H 0 1 N N N N N N -21.560 3.434  16.154 7.530  -3.454 0.334  H33 A1IMI 71 
A1IMI H34 H34 H 0 1 N N N N N N -21.918 4.125  17.773 6.422  -2.120 0.735  H34 A1IMI 72 
A1IMI H35 H35 H 0 1 N N N N N N -19.551 8.443  16.052 1.243  -3.212 0.772  H35 A1IMI 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 
A1IMI C6  C5  SING N N 1  
A1IMI O4  C5  SING Y N 2  
A1IMI O4  N3  SING Y N 3  
A1IMI C5  C7  DOUB Y N 4  
A1IMI N3  C2  DOUB Y N 5  
A1IMI C7  C2  SING Y N 6  
A1IMI C7  C8  SING N N 7  
A1IMI C2  C1  SING N N 8  
A1IMI C8  C11 DOUB Y N 9  
A1IMI C8  C9  SING Y N 10 
A1IMI C11 C12 SING Y N 11 
A1IMI C9  C10 DOUB Y N 12 
A1IMI C12 N14 SING Y N 13 
A1IMI C12 C13 DOUB Y N 14 
A1IMI N14 C15 DOUB Y N 15 
A1IMI C10 C13 SING Y N 16 
A1IMI C13 N27 SING Y N 17 
A1IMI C15 N27 SING Y N 18 
A1IMI C15 C16 SING N N 19 
A1IMI N27 C28 SING N N 20 
A1IMI C29 N30 SING N N 21 
A1IMI C29 C28 SING N N 22 
A1IMI C35 N30 SING N N 23 
A1IMI C35 C34 SING N N 24 
A1IMI C16 C17 SING N N 25 
A1IMI C25 C26 DOUB Y N 26 
A1IMI C25 C23 SING Y N 27 
A1IMI N30 C31 SING N N 28 
A1IMI C26 C18 SING Y N 29 
A1IMI C34 N33 SING N N 30 
A1IMI C24 C23 SING N N 31 
A1IMI C31 C32 SING N N 32 
A1IMI O37 C36 DOUB N N 33 
A1IMI C23 C20 DOUB Y N 34 
A1IMI C18 C17 SING N N 35 
A1IMI C18 C19 DOUB Y N 36 
A1IMI N33 C36 SING N N 37 
A1IMI N33 C32 SING N N 38 
A1IMI C36 C38 SING N N 39 
A1IMI C20 C19 SING Y N 40 
A1IMI C20 C21 SING N N 41 
A1IMI C21 N22 TRIP N N 42 
A1IMI C6  H1  SING N N 43 
A1IMI C6  H2  SING N N 44 
A1IMI C6  H3  SING N N 45 
A1IMI C9  H4  SING N N 46 
A1IMI C10 H5  SING N N 47 
A1IMI C11 H6  SING N N 48 
A1IMI C1  H7  SING N N 49 
A1IMI C1  H8  SING N N 50 
A1IMI C1  H9  SING N N 51 
A1IMI C19 H10 SING N N 52 
A1IMI C17 H11 SING N N 53 
A1IMI C17 H12 SING N N 54 
A1IMI C16 H13 SING N N 55 
A1IMI C16 H14 SING N N 56 
A1IMI C24 H15 SING N N 57 
A1IMI C24 H16 SING N N 58 
A1IMI C24 H17 SING N N 59 
A1IMI C25 H18 SING N N 60 
A1IMI C26 H19 SING N N 61 
A1IMI C28 H20 SING N N 62 
A1IMI C28 H21 SING N N 63 
A1IMI C29 H22 SING N N 64 
A1IMI C29 H23 SING N N 65 
A1IMI C31 H24 SING N N 66 
A1IMI C31 H25 SING N N 67 
A1IMI C32 H26 SING N N 68 
A1IMI C32 H27 SING N N 69 
A1IMI C34 H28 SING N N 70 
A1IMI C34 H29 SING N N 71 
A1IMI C35 H30 SING N N 72 
A1IMI C35 H31 SING N N 73 
A1IMI C38 H32 SING N N 74 
A1IMI C38 H33 SING N N 75 
A1IMI C38 H34 SING N N 76 
A1IMI N30 H35 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 
A1IMI InChI            InChI                1.06  "InChI=1S/C30H34N6O2/c1-20-5-6-24(17-26(20)19-31)7-10-29-32-27-18-25(30-21(2)33-38-22(30)3)8-9-28(27)36(29)16-13-34-11-14-35(15-12-34)23(4)37/h5-6,8-9,17-18H,7,10-16H2,1-4H3/p+1" 
A1IMI InChIKey         InChI                1.06  MBOHTEXMGONSHT-UHFFFAOYSA-O                                                                                                                                                        
A1IMI SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CC[NH+](CC1)CCn2c(CCc3ccc(C)c(c3)C#N)nc4cc(ccc24)c5c(C)onc5C"                                                                                                             
A1IMI SMILES           CACTVS               3.385 "CC(=O)N1CC[NH+](CC1)CCn2c(CCc3ccc(C)c(c3)C#N)nc4cc(ccc24)c5c(C)onc5C"                                                                                                             
A1IMI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C#N)CCc2nc3cc(ccc3n2CC[NH+]4CCN(CC4)C(=O)C)c5c(noc5C)C"                                                                                                                 
A1IMI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C#N)CCc2nc3cc(ccc3n2CC[NH+]4CCN(CC4)C(=O)C)c5c(noc5C)C"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IMI 
_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-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethyl]benzimidazol-2-yl]ethyl]-2-methyl-benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IMI "Create component" 2024-08-23 PDBE 
A1IMI "Initial release"  2025-09-03 RCSB 
# 
