data_A1IMA
# 
_chem_comp.id                                    A1IMA 
_chem_comp.name                                  "(3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-piperazin-1-yl-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H36 Cl N7 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-20 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        634.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMA 
_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        9GH0 
_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 
A1IMA CBK  C1  C  0 1 N N N N N N 22.203 -15.607 24.381 -4.745 -2.822 -0.185 CBK  A1IMA 1  
A1IMA CBL  C2  C  0 1 N N N N N N 22.383 -16.529 25.601 -4.554 -2.523 1.303  CBL  A1IMA 2  
A1IMA CBM  C3  C  0 1 N N N N N N 23.826 -16.548 26.037 -3.819 -3.689 1.967  CBM  A1IMA 3  
A1IMA NBP  N1  N  0 1 N N N N N N 24.215 -15.220 26.445 -3.636 -3.403 3.397  NBP  A1IMA 4  
A1IMA CBN  C4  C  0 1 N N N N N N 24.693 -16.918 24.939 -2.452 -3.874 1.305  CBN  A1IMA 5  
A1IMA CBO  C5  C  0 1 N N N N N N 24.540 -15.852 23.898 -2.642 -4.172 -0.183 CBO  A1IMA 6  
A1IMA CBJ  C6  C  0 1 N N N N N N 23.186 -16.018 23.347 -3.378 -3.006 -0.847 CBJ  A1IMA 7  
A1IMA NAQ  N2  N  0 1 N N N N N N 23.012 -15.312 22.068 -2.588 -1.777 -0.691 NAQ  A1IMA 8  
A1IMA CAB  C7  C  0 1 N N N N N N 22.549 -15.988 21.031 -3.252 -0.614 -0.463 CAB  A1IMA 9  
A1IMA OAA  O1  O  0 1 N N N N N N 22.266 -17.162 21.176 -4.466 -0.665 -0.578 OAA  A1IMA 10 
A1IMA CAR  C8  C  0 1 N N N N N N 23.278 -13.877 21.966 -1.124 -1.779 -0.772 CAR  A1IMA 11 
A1IMA CAS  C9  C  0 1 N N N N N N 22.188 -12.949 22.543 -0.590 -2.765 -1.806 CAS  A1IMA 12 
A1IMA CAT  C10 C  0 1 N N N N N N 20.935 -12.848 21.719 0.825  -3.204 -1.405 CAT  A1IMA 13 
A1IMA CAU  C11 C  0 1 N N N N N N 20.046 -11.735 22.231 1.754  -1.991 -1.348 CAU  A1IMA 14 
A1IMA CAV  C12 C  0 1 N N N N N N 18.759 -11.513 21.378 2.553  -2.016 -0.043 CAV  A1IMA 15 
A1IMA NAW  N3  N  0 1 N N N N N N 19.005 -11.113 20.011 3.369  -0.806 0.066  NAW  A1IMA 16 
A1IMA CAX  C13 C  0 1 Y N N N N N 19.329 -9.862  19.684 4.704  -0.755 -0.298 CAX  A1IMA 17 
A1IMA CAY  C14 C  0 1 Y N N N N N 19.482 -8.784  20.451 5.504  -1.775 -0.845 CAY  A1IMA 18 
A1IMA OBD  O2  O  0 1 N N N N N N 19.282 -8.889  21.761 4.986  -3.007 -1.101 OBD  A1IMA 19 
A1IMA CAZ  C15 C  0 1 Y N N N N N 19.840 -7.548  19.951 6.836  -1.555 -1.137 CAZ  A1IMA 20 
A1IMA CBA  C16 C  0 1 Y N N N N N 20.042 -7.455  18.605 7.422  -0.323 -0.909 CBA  A1IMA 21 
A1IMA CBB  C17 C  0 1 Y N N N N N 19.898 -8.573  17.823 6.650  0.700  -0.389 CBB  A1IMA 22 
A1IMA CLBC CL1 CL 0 0 N N N N N N 20.138 -8.431  16.228 7.358  2.259  -0.104 CLBC A1IMA 23 
A1IMA CBI  C18 C  0 1 Y N N N N N 19.522 -9.744  18.358 5.313  0.484  -0.095 CBI  A1IMA 24 
A1IMA SBH  S1  S  0 1 N N N N N N 19.278 -11.054 17.721 4.068  1.565  0.548  SBH  A1IMA 25 
A1IMA CBG  C19 C  0 1 N N N N N N 18.950 -11.936 18.977 2.794  0.341  0.547  CBG  A1IMA 26 
A1IMA NBF  N4  N  0 1 N N N N N N 18.636 -13.234 19.111 1.554  0.449  0.927  NBF  A1IMA 27 
A1IMA SAH  S2  S  0 1 N N N N N N 19.017 -14.245 18.143 0.901  1.888  1.425  SAH  A1IMA 28 
A1IMA OAI  O3  O  0 1 N N N N N N 18.668 -13.797 16.805 1.583  2.913  0.716  OAI  A1IMA 29 
A1IMA OBE  O4  O  0 1 N N N N N N 18.273 -15.480 18.347 0.811  1.832  2.839  OBE  A1IMA 30 
A1IMA CAG  C20 C  0 1 Y N N N N N 20.588 -14.530 18.356 -0.756 1.880  0.811  CAG  A1IMA 31 
A1IMA CAF  C21 C  0 1 Y N N N N N 21.570 -14.047 17.531 -1.475 3.045  0.654  CAF  A1IMA 32 
A1IMA NAE  N5  N  0 1 Y N N N N N 22.885 -14.283 17.835 -2.707 3.010  0.179  NAE  A1IMA 33 
A1IMA CAJ  C22 C  0 1 Y N N N N N 20.985 -15.138 19.518 -1.336 0.667  0.489  CAJ  A1IMA 34 
A1IMA CAC  C23 C  0 1 Y N N N N N 22.306 -15.352 19.824 -2.626 0.643  -0.048 CAC  A1IMA 35 
A1IMA CAD  C24 C  0 1 Y N N N N N 23.283 -14.885 18.958 -3.298 1.876  -0.178 CAD  A1IMA 36 
A1IMA NAK  N6  N  0 1 N N N N N N 24.610 -15.047 19.164 -4.581 1.944  -0.689 NAK  A1IMA 37 
A1IMA CAL  C25 C  0 1 N N N N N N 25.257 -16.141 19.808 -5.510 2.516  0.296  CAL  A1IMA 38 
A1IMA CAM  C26 C  0 1 N N N N N N 25.850 -16.927 18.684 -6.929 2.501  -0.276 CAM  A1IMA 39 
A1IMA NAN  N7  N  0 1 N N N N N N 26.779 -16.103 17.905 -6.957 3.267  -1.530 NAN  A1IMA 40 
A1IMA CAO  C27 C  0 1 N N N N N N 26.143 -14.850 17.460 -6.029 2.695  -2.515 CAO  A1IMA 41 
A1IMA CAP  C28 C  0 1 N N N N N N 25.551 -14.131 18.597 -4.609 2.710  -1.942 CAP  A1IMA 42 
A1IMA H1   H1  H  0 1 N N N N N N 21.181 -15.706 23.985 -5.330 -3.734 -0.301 H1   A1IMA 43 
A1IMA H2   H2  H  0 1 N N N N N N 22.383 -14.562 24.673 -5.268 -1.991 -0.658 H2   A1IMA 44 
A1IMA H3   H3  H  0 1 N N N N N N 21.759 -16.161 26.429 -3.968 -1.611 1.419  H3   A1IMA 45 
A1IMA H4   H4  H  0 1 N N N N N N 22.072 -17.549 25.333 -5.528 -2.392 1.775  H4   A1IMA 46 
A1IMA H5   H5  H  0 1 N N N N N N 23.946 -17.254 26.872 -4.405 -4.601 1.852  H5   A1IMA 47 
A1IMA H6   H6  H  0 1 N N N N N N 25.172 -15.227 26.735 -3.153 -4.159 3.858  H6   A1IMA 48 
A1IMA H7   H7  H  0 1 N N N N N N 24.104 -14.590 25.677 -3.152 -2.528 3.531  H7   A1IMA 49 
A1IMA H9   H9  H  0 1 N N N N N N 25.738 -16.969 25.280 -1.866 -2.962 1.421  H9   A1IMA 50 
A1IMA H10  H10 H  0 1 N N N N N N 24.393 -17.894 24.530 -1.929 -4.705 1.778  H10  A1IMA 51 
A1IMA H11  H11 H  0 1 N N N N N N 24.649 -14.856 24.352 -1.669 -4.304 -0.655 H11  A1IMA 52 
A1IMA H12  H12 H  0 1 N N N N N N 25.293 -15.979 23.107 -3.228 -5.084 -0.299 H12  A1IMA 53 
A1IMA H13  H13 H  0 1 N N N N N N 23.034 -17.091 23.157 -3.513 -3.219 -1.908 H13  A1IMA 54 
A1IMA H14  H14 H  0 1 N N N N N N 24.216 -13.669 22.501 -0.785 -0.777 -1.064 H14  A1IMA 55 
A1IMA H15  H15 H  0 1 N N N N N N 23.401 -13.631 20.901 -0.707 -2.020 0.209  H15  A1IMA 56 
A1IMA H16  H16 H  0 1 N N N N N N 21.912 -13.326 23.539 -1.213 -3.651 -1.880 H16  A1IMA 57 
A1IMA H17  H17 H  0 1 N N N N N N 22.615 -11.940 22.639 -0.540 -2.281 -2.784 H17  A1IMA 58 
A1IMA H18  H18 H  0 1 N N N N N N 21.206 -12.641 20.673 0.785  -3.683 -0.428 H18  A1IMA 59 
A1IMA H19  H19 H  0 1 N N N N N N 20.389 -13.801 21.775 1.198  -3.918 -2.139 H19  A1IMA 60 
A1IMA H20  H20 H  0 1 N N N N N N 19.742 -11.979 23.260 2.435  -2.025 -2.198 H20  A1IMA 61 
A1IMA H21  H21 H  0 1 N N N N N N 20.626 -10.801 22.232 1.163  -1.077 -1.392 H21  A1IMA 62 
A1IMA H22  H22 H  0 1 N N N N N N 18.191 -12.455 21.363 1.857  -2.048 0.804  H22  A1IMA 63 
A1IMA H23  H23 H  0 1 N N N N N N 18.158 -10.729 21.862 3.175  -2.902 0.000  H23  A1IMA 64 
A1IMA H24  H24 H  0 1 N N N N N N 19.427 -8.045  22.173 4.615  -3.101 -1.989 H24  A1IMA 65 
A1IMA H25  H25 H  0 1 N N N N N N 19.955 -6.691  20.598 7.430  -2.358 -1.550 H25  A1IMA 66 
A1IMA H26  H26 H  0 1 N N N N N N 20.313 -6.509  18.159 8.465  -0.161 -1.132 H26  A1IMA 67 
A1IMA H30  H30 H  0 1 N N N N N N 21.309 -13.484 16.647 -1.032 3.990  0.928  H30  A1IMA 68 
A1IMA H31  H31 H  0 1 N N N N N N 20.230 -15.461 20.220 -0.797 -0.248 0.696  H31  A1IMA 69 
A1IMA H32  H32 H  0 1 N N N N N N 26.042 -15.783 20.491 -5.480 1.924  1.211  H32  A1IMA 70 
A1IMA H33  H33 H  0 1 N N N N N N 24.531 -16.748 20.369 -5.218 3.543  0.517  H33  A1IMA 71 
A1IMA H34  H34 H  0 1 N N N N N N 26.392 -17.791 19.095 -7.231 1.472  -0.472 H34  A1IMA 72 
A1IMA H35  H35 H  0 1 N N N N N N 25.043 -17.280 18.026 -7.615 2.951  0.441  H35  A1IMA 73 
A1IMA H36  H36 H  0 1 N N N N N N 27.572 -15.882 18.473 -7.894 3.317  -1.902 H36  A1IMA 74 
A1IMA H38  H38 H  0 1 N N N N N N 26.901 -14.210 16.984 -6.320 1.669  -2.736 H38  A1IMA 75 
A1IMA H39  H39 H  0 1 N N N N N N 25.353 -15.086 16.732 -6.058 3.287  -3.429 H39  A1IMA 76 
A1IMA H40  H40 H  0 1 N N N N N N 25.043 -13.217 18.255 -4.307 3.739  -1.746 H40  A1IMA 77 
A1IMA H41  H41 H  0 1 N N N N N N 26.325 -13.867 19.333 -3.923 2.260  -2.659 H41  A1IMA 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 
A1IMA CBK CBL  SING N N 1  
A1IMA CBK CBJ  SING N N 2  
A1IMA CBL CBM  SING N N 3  
A1IMA CBM NBP  SING N N 4  
A1IMA CBM CBN  SING N N 5  
A1IMA CBN CBO  SING N N 6  
A1IMA CBO CBJ  SING N N 7  
A1IMA CBJ NAQ  SING N N 8  
A1IMA NAQ CAB  SING N N 9  
A1IMA NAQ CAR  SING N N 10 
A1IMA CAB OAA  DOUB N N 11 
A1IMA CAB CAC  SING N N 12 
A1IMA CAR CAS  SING N N 13 
A1IMA CAS CAT  SING N N 14 
A1IMA CAT CAU  SING N N 15 
A1IMA CAU CAV  SING N N 16 
A1IMA CAV NAW  SING N N 17 
A1IMA NAW CAX  SING N N 18 
A1IMA NAW CBG  SING N N 19 
A1IMA CAX CAY  SING Y N 20 
A1IMA CAX CBI  DOUB Y N 21 
A1IMA CAY OBD  SING N N 22 
A1IMA CAY CAZ  DOUB Y N 23 
A1IMA CAZ CBA  SING Y N 24 
A1IMA CBA CBB  DOUB Y N 25 
A1IMA CBB CLBC SING N N 26 
A1IMA CBB CBI  SING Y N 27 
A1IMA CBI SBH  SING N N 28 
A1IMA SBH CBG  SING N N 29 
A1IMA CBG NBF  DOUB N N 30 
A1IMA NBF SAH  SING N N 31 
A1IMA SAH OAI  DOUB N N 32 
A1IMA SAH OBE  DOUB N N 33 
A1IMA SAH CAG  SING N N 34 
A1IMA CAG CAF  DOUB Y N 35 
A1IMA CAG CAJ  SING Y N 36 
A1IMA CAF NAE  SING Y N 37 
A1IMA NAE CAD  DOUB Y N 38 
A1IMA CAJ CAC  DOUB Y N 39 
A1IMA CAC CAD  SING Y N 40 
A1IMA CAD NAK  SING N N 41 
A1IMA NAK CAL  SING N N 42 
A1IMA NAK CAP  SING N N 43 
A1IMA CAL CAM  SING N N 44 
A1IMA CAM NAN  SING N N 45 
A1IMA NAN CAO  SING N N 46 
A1IMA CAO CAP  SING N N 47 
A1IMA CBK H1   SING N N 48 
A1IMA CBK H2   SING N N 49 
A1IMA CBL H3   SING N N 50 
A1IMA CBL H4   SING N N 51 
A1IMA CBM H5   SING N N 52 
A1IMA NBP H6   SING N N 53 
A1IMA NBP H7   SING N N 54 
A1IMA CBN H9   SING N N 55 
A1IMA CBN H10  SING N N 56 
A1IMA CBO H11  SING N N 57 
A1IMA CBO H12  SING N N 58 
A1IMA CBJ H13  SING N N 59 
A1IMA CAR H14  SING N N 60 
A1IMA CAR H15  SING N N 61 
A1IMA CAS H16  SING N N 62 
A1IMA CAS H17  SING N N 63 
A1IMA CAT H18  SING N N 64 
A1IMA CAT H19  SING N N 65 
A1IMA CAU H20  SING N N 66 
A1IMA CAU H21  SING N N 67 
A1IMA CAV H22  SING N N 68 
A1IMA CAV H23  SING N N 69 
A1IMA OBD H24  SING N N 70 
A1IMA CAZ H25  SING N N 71 
A1IMA CBA H26  SING N N 72 
A1IMA CAF H30  SING N N 73 
A1IMA CAJ H31  SING N N 74 
A1IMA CAL H32  SING N N 75 
A1IMA CAL H33  SING N N 76 
A1IMA CAM H34  SING N N 77 
A1IMA CAM H35  SING N N 78 
A1IMA NAN H36  SING N N 79 
A1IMA CAO H38  SING N N 80 
A1IMA CAO H39  SING N N 81 
A1IMA CAP H40  SING N N 82 
A1IMA CAP H41  SING N N 83 
# 
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 
A1IMA InChI            InChI                1.06  "InChI=1S/C28H36ClN7O4S2/c29-22-8-9-23(37)24-25(22)41-28-33-42(39,40)20-16-21(26(32-17-20)34-14-10-31-11-15-34)27(38)35(12-2-1-3-13-36(24)28)19-6-4-18(30)5-7-19/h8-9,16-19,31,37H,1-7,10-15,30H2/b33-28-/t18-,19+" 
A1IMA InChIKey         InChI                1.06  HYXFXJLSWLESFO-PZPWEGNQSA-N                                                                                                                                                                                         
A1IMA SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N5CCNCC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36"                                                                                                                             
A1IMA SMILES           CACTVS               3.385 "N[CH]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N5CCNCC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36"                                                                                                                               
A1IMA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1O)N\3CCCCCN(C(=O)c4cc(cnc4N5CCNCC5)S(=O)(=O)/N=C3\S2)C6CCC(CC6)N)Cl"                                                                                                                                    
A1IMA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1O)N3CCCCCN(C(=O)c4cc(cnc4N5CCNCC5)S(=O)(=O)N=C3S2)C6CCC(CC6)N)Cl"                                                                                                                                       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IMA "Create component" 2024-08-20 PDBE 
A1IMA "Initial release"  2025-04-16 RCSB 
# 
