data_A1IK5
# 
_chem_comp.id                                    A1IK5 
_chem_comp.name                                  "(3Z)-18-(4-aminocyclohexyl)-21-[[4-(2-aminoethylamino)cyclohexyl]amino]-7-chloro-10-hydroxy-2,2-dioxo-2lambda6,5-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                               "C32 H48 Cl N8 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-08-14 
_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                        708.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IK5 
_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        9GH1 
_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 
A1IK5 CBL  C1  C  0 1 N N N N N N 23.008 -15.789 24.266 -1.864  4.129  0.879  CBL  A1IK5 1  
A1IK5 CBM  C2  C  0 1 N N N N N N 23.192 -16.659 25.480 -2.602  3.290  1.923  CBM  A1IK5 2  
A1IK5 CBN  C3  C  0 1 N N N N N N 24.592 -17.141 25.569 -4.073  3.158  1.525  CBN  A1IK5 3  
A1IK5 NBQ  N1  N  0 1 N N N N N N 25.455 -16.026 25.835 -4.782  2.352  2.528  NBQ  A1IK5 4  
A1IK5 CBO  C4  C  0 1 N N N N N N 24.951 -17.894 24.330 -4.172  2.475  0.159  CBO  A1IK5 5  
A1IK5 CBP  C5  C  0 1 N N N N N N 24.609 -17.152 23.027 -3.434  3.315  -0.886 CBP  A1IK5 6  
A1IK5 CBK  C6  C  0 1 N N N N N N 23.184 -16.610 23.055 -1.963  3.447  -0.487 CBK  A1IK5 7  
A1IK5 NAR  N2  N  0 1 N N N N N N 22.920 -15.817 21.838 -1.352  2.107  -0.412 NAR  A1IK5 8  
A1IK5 CAB  C7  C  0 1 N N N N N N 22.356 -16.375 20.782 -1.864  1.202  0.442  CAB  A1IK5 9  
A1IK5 OAA  O1  O  0 1 N N N N N N 22.042 -17.542 20.869 -2.810  1.606  1.117  OAA  A1IK5 10 
A1IK5 CAS  C8  C  0 1 N N N N N N 23.321 -14.407 21.779 -0.202  1.789  -1.275 CAS  A1IK5 11 
A1IK5 CAT  C9  C  0 1 N N N N N N 22.379 -13.379 22.409 0.974   2.682  -0.871 CAT  A1IK5 12 
A1IK5 CAU  C10 C  0 1 N N N N N N 21.071 -13.103 21.638 2.296   2.039  -1.289 CAU  A1IK5 13 
A1IK5 CAV  C11 C  0 1 N N N N N N 20.354 -11.913 22.171 3.333   2.267  -0.187 CAV  A1IK5 14 
A1IK5 CAW  C12 C  0 1 N N N N N N 18.940 -11.682 21.495 4.652   1.590  -0.550 CAW  A1IK5 15 
A1IK5 NAX  N3  N  0 1 N N N N N N 19.118 -11.120 20.078 4.367   0.240  -1.119 NAX  A1IK5 16 
A1IK5 CAY  C13 C  0 1 N N N N N N 19.430 -9.808  19.840 5.640   -0.494 -1.153 CAY  A1IK5 17 
A1IK5 CAZ  C14 C  0 1 N N N N N N 19.611 -8.748  20.662 6.546   -0.374 -2.357 CAZ  A1IK5 18 
A1IK5 OBE  O2  O  0 1 N N N N N N 19.489 -8.914  21.970 6.349   -1.099 -3.487 OBE  A1IK5 19 
A1IK5 CBA  C15 C  0 1 N N N N N N 19.943 -7.444  20.226 7.549   0.491  -2.235 CBA  A1IK5 20 
A1IK5 CBB  C16 C  0 1 N N N N N N 20.043 -7.271  18.873 7.810   1.317  -1.003 CBB  A1IK5 21 
A1IK5 CBC  C17 C  0 1 N N N N N N 19.879 -8.331  18.024 7.598   0.473  0.255  CBC  A1IK5 22 
A1IK5 CLBD CL1 CL 0 0 N N N N N N 20.024 -8.112  16.263 8.570   0.586  1.689  CLBD A1IK5 23 
A1IK5 CBJ  C18 C  0 1 N N N N N N 19.572 -9.576  18.510 6.569   -0.354 0.093  CBJ  A1IK5 24 
A1IK5 SBI  S1  S  1 1 N N R N N N 19.339 -10.856 17.693 5.320   -1.583 0.217  SBI  A1IK5 25 
A1IK5 CBH  C19 C  0 1 N N N N N N 19.032 -11.898 18.985 3.821   -0.570 -0.012 CBH  A1IK5 26 
A1IK5 NBG  N4  N  0 1 N N N N N N 18.744 -13.245 18.927 2.683   -1.379 -0.446 NBG  A1IK5 27 
A1IK5 SAH  S2  S  0 1 N N N N N N 18.909 -14.170 17.857 1.946   -2.404 0.630  SAH  A1IK5 28 
A1IK5 OAI  O3  O  0 1 N N N N N N 18.643 -13.403 16.630 2.560   -2.175 1.890  OAI  A1IK5 29 
A1IK5 OBF  O4  O  0 1 N N N N N N 18.019 -15.312 18.022 1.906   -3.679 0.004  OBF  A1IK5 30 
A1IK5 CAG  C20 C  0 1 Y N N N N N 20.500 -14.595 18.138 0.271   -1.875 0.788  CAG  A1IK5 31 
A1IK5 CAF  C21 C  0 1 Y N N N N N 21.575 -14.141 17.364 -0.708  -2.785 1.145  CAF  A1IK5 32 
A1IK5 NAE  N5  N  0 1 Y N N N N N 22.879 -14.496 17.659 -1.965  -2.410 1.253  NAE  A1IK5 33 
A1IK5 CAJ  C22 C  0 1 Y N N N N N 20.820 -15.296 19.262 -0.072  -0.555 0.564  CAJ  A1IK5 34 
A1IK5 CAC  C23 C  0 1 Y N N N N N 22.129 -15.645 19.600 -1.410  -0.168 0.678  CAC  A1IK5 35 
A1IK5 CAD  C24 C  0 1 Y N N N N N 23.165 -15.180 18.758 -2.351  -1.165 1.026  CAD  A1IK5 36 
A1IK5 NAK  N6  N  0 1 N N N N N N 24.431 -15.484 19.016 -3.697  -0.863 1.122  NAK  A1IK5 37 
A1IK5 CAL  C25 C  0 1 N N N N N N 25.519 -15.037 18.120 -4.643  -1.876 1.599  CAL  A1IK5 38 
A1IK5 CAQ  C26 C  0 1 N N N N N N 25.843 -13.606 18.348 -5.871  -1.186 2.196  CAQ  A1IK5 39 
A1IK5 CAP  C27 C  0 1 N N N N N N 26.462 -13.434 19.657 -6.543  -0.323 1.126  CAP  A1IK5 40 
A1IK5 CAM  C28 C  0 1 N N N N N N 26.832 -15.892 18.227 -5.075  -2.761 0.428  CAM  A1IK5 41 
A1IK5 CAN  C29 C  0 1 N N N N N N 27.515 -15.655 19.509 -5.747  -1.899 -0.643 CAN  A1IK5 42 
A1IK5 CAO  C30 C  0 1 N N N N N N 27.730 -14.201 19.730 -6.975  -1.209 -0.045 CAO  A1IK5 43 
A1IK5 NBR  N7  N  0 1 N N N N N N 28.402 -13.895 20.964 -7.620  -0.381 -1.072 NBR  A1IK5 44 
A1IK5 CBS  C31 C  0 1 N N N N N N 29.847 -14.089 20.840 -8.545  -1.180 -1.888 CBS  A1IK5 45 
A1IK5 CBT  C32 C  0 1 N N N N N N 30.573 -13.427 21.987 -9.196  -0.285 -2.945 CBT  A1IK5 46 
A1IK5 NBU  N8  N  0 1 N N N N N N 30.817 -12.035 21.657 -10.120 -1.084 -3.760 NBU  A1IK5 47 
A1IK5 H1   H1  H  0 1 N N N N N N 21.997 -15.355 24.273 -2.316  5.120  0.823  H1   A1IK5 48 
A1IK5 H2   H2  H  0 1 N N N N N N 23.754 -14.981 24.275 -0.816  4.224  1.163  H2   A1IK5 49 
A1IK5 H3   H3  H  0 1 N N N N N N 22.952 -16.077 26.382 -2.150  2.300  1.979  H3   A1IK5 50 
A1IK5 H4   H4  H  0 1 N N N N N N 22.516 -17.524 25.411 -2.531  3.776  2.896  H4   A1IK5 51 
A1IK5 H5   H5  H  0 1 N N N N N N 24.655 -17.840 26.416 -4.525  4.148  1.469  H5   A1IK5 52 
A1IK5 H6   H6  H  0 1 N N N N N N 26.401 -16.343 25.896 -5.756  2.250  2.287  H6   A1IK5 53 
A1IK5 H7   H7  H  0 1 N N N N N N 25.375 -15.359 25.095 -4.342  1.451  2.644  H7   A1IK5 54 
A1IK5 H9   H9  H  0 1 N N N N N N 26.034 -18.087 24.344 -3.720  1.485  0.214  H9   A1IK5 55 
A1IK5 H10  H10 H  0 1 N N N N N N 24.408 -18.850 24.337 -5.220  2.381  -0.125 H10  A1IK5 56 
A1IK5 H11  H11 H  0 1 N N N N N N 25.309 -16.313 22.898 -3.505  2.828  -1.859 H11  A1IK5 57 
A1IK5 H12  H12 H  0 1 N N N N N N 24.711 -17.848 22.181 -3.886  4.305  -0.941 H12  A1IK5 58 
A1IK5 H13  H13 H  0 1 N N N N N N 22.487 -17.460 23.090 -1.437  4.045  -1.231 H13  A1IK5 59 
A1IK5 H14  H14 H  0 1 N N N N N N 24.293 -14.319 22.287 0.069   0.744  -1.203 H14  A1IK5 60 
A1IK5 H15  H15 H  0 1 N N N N N N 23.437 -14.141 20.718 -0.469  2.010  -2.315 H15  A1IK5 61 
A1IK5 H16  H16 H  0 1 N N N N N N 22.109 -13.739 23.413 0.877   3.653  -1.361 H16  A1IK5 62 
A1IK5 H17  H17 H  0 1 N N N N N N 22.926 -12.429 22.496 0.968   2.824  0.211  H17  A1IK5 63 
A1IK5 H18  H18 H  0 1 N N N N N N 21.312 -12.928 20.579 2.152   0.973  -1.447 H18  A1IK5 64 
A1IK5 H19  H19 H  0 1 N N N N N N 20.415 -13.982 21.724 2.646   2.502  -2.214 H19  A1IK5 65 
A1IK5 H20  H20 H  0 1 N N N N N N 20.206 -12.049 23.253 3.498   3.340  -0.066 H20  A1IK5 66 
A1IK5 H21  H21 H  0 1 N N N N N N 20.975 -11.023 21.995 2.957   1.860  0.752  H21  A1IK5 67 
A1IK5 H22  H22 H  0 1 N N N N N N 18.402 -12.640 21.442 5.170   2.162  -1.311 H22  A1IK5 68 
A1IK5 H23  H23 H  0 1 N N N N N N 18.360 -10.969 22.099 5.261   1.462  0.335  H23  A1IK5 69 
A1IK5 H25  H25 H  0 1 N N N N N N 19.643 -8.087  22.410 6.998   -0.929 -4.182 H25  A1IK5 70 
A1IK5 H26  H26 H  0 1 N N N N N N 20.108 -6.633  20.920 8.221   0.608  -3.073 H26  A1IK5 71 
A1IK5 H27  H27 H  0 1 N N N N N N 19.286 -6.524  18.594 8.840   1.675  -1.023 H27  A1IK5 72 
A1IK5 H28  H28 H  0 1 N N N N N N 21.047 -6.865  18.680 7.134   2.169  -0.986 H28  A1IK5 73 
A1IK5 H29  H29 H  0 1 N N N N N N 20.105 -12.127 19.059 3.606   0.029  0.863  H29  A1IK5 74 
A1IK5 H30  H30 H  0 1 N N N N N N 19.275 -13.641 19.676 2.358   -1.319 -1.358 H30  A1IK5 75 
A1IK5 H31  H31 H  0 1 N N N N N N 21.382 -13.499 16.517 -0.436  -3.812 1.339  H31  A1IK5 76 
A1IK5 H32  H32 H  0 1 N N N N N N 20.021 -15.596 19.924 0.696   0.169  0.328  H32  A1IK5 77 
A1IK5 H33  H33 H  0 1 N N N N N N 24.635 -15.109 19.920 -4.015  0.019  0.874  H33  A1IK5 78 
A1IK5 H34  H34 H  0 1 N N N N N N 25.162 -15.137 17.084 -4.164  -2.490 2.361  H34  A1IK5 79 
A1IK5 H35  H35 H  0 1 N N N N N N 26.539 -13.262 17.569 -6.574  -1.939 2.551  H35  A1IK5 80 
A1IK5 H36  H36 H  0 1 N N N N N N 24.918 -13.012 18.302 -5.563  -0.555 3.030  H36  A1IK5 81 
A1IK5 H37  H37 H  0 1 N N N N N N 26.673 -12.367 19.822 -7.417  0.168  1.552  H37  A1IK5 82 
A1IK5 H38  H38 H  0 1 N N N N N N 25.773 -13.796 20.435 -5.839  0.430  0.771  H38  A1IK5 83 
A1IK5 H39  H39 H  0 1 N N N N N N 26.574 -16.958 18.149 -4.200  -3.253 0.002  H39  A1IK5 84 
A1IK5 H40  H40 H  0 1 N N N N N N 27.508 -15.617 17.404 -5.779  -3.514 0.782  H40  A1IK5 85 
A1IK5 H41  H41 H  0 1 N N N N N N 26.898 -16.057 20.326 -5.043  -1.145 -0.997 H41  A1IK5 86 
A1IK5 H42  H42 H  0 1 N N N N N N 28.489 -16.166 19.499 -6.055  -2.529 -1.477 H42  A1IK5 87 
A1IK5 H43  H43 H  0 1 N N N N N N 28.368 -13.844 18.909 -7.678  -1.962 0.310  H43  A1IK5 88 
A1IK5 H44  H44 H  0 1 N N N N N N 28.220 -12.942 21.207 -8.093  0.408  -0.657 H44  A1IK5 89 
A1IK5 H46  H46 H  0 1 N N N N N N 30.069 -15.166 20.846 -7.995  -1.982 -2.380 H46  A1IK5 90 
A1IK5 H47  H47 H  0 1 N N N N N N 30.191 -13.649 19.892 -9.316  -1.607 -1.248 H47  A1IK5 91 
A1IK5 H48  H48 H  0 1 N N N N N N 29.957 -13.487 22.896 -9.746  0.517  -2.453 H48  A1IK5 92 
A1IK5 H49  H49 H  0 1 N N N N N N 31.532 -13.938 22.159 -8.424  0.142  -3.584 H49  A1IK5 93 
A1IK5 H50  H50 H  0 1 N N N N N N 31.298 -11.592 22.414 -10.564 -0.516 -4.466 H50  A1IK5 94 
A1IK5 H51  H51 H  0 1 N N N N N N 31.377 -11.982 20.830 -9.647  -1.873 -4.176 H51  A1IK5 95 
# 
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 
A1IK5 CBL CBM  SING N N 1   
A1IK5 CBL CBK  SING N N 2   
A1IK5 CBM CBN  SING N N 3   
A1IK5 CBN NBQ  SING N N 4   
A1IK5 CBN CBO  SING N N 5   
A1IK5 CBO CBP  SING N N 6   
A1IK5 CBP CBK  SING N N 7   
A1IK5 CBK NAR  SING N N 8   
A1IK5 NAR CAB  SING N N 9   
A1IK5 NAR CAS  SING N N 10  
A1IK5 CAB OAA  DOUB N N 11  
A1IK5 CAB CAC  SING N N 12  
A1IK5 CAS CAT  SING N N 13  
A1IK5 CAT CAU  SING N N 14  
A1IK5 CAU CAV  SING N N 15  
A1IK5 CAV CAW  SING N N 16  
A1IK5 CAW NAX  SING N N 17  
A1IK5 NAX CAY  SING N N 18  
A1IK5 NAX CBH  SING N N 19  
A1IK5 CAY CAZ  SING N N 20  
A1IK5 CAY CBJ  SING N N 21  
A1IK5 CAY SBI  SING N N 22  
A1IK5 CAZ OBE  SING N N 23  
A1IK5 CAZ CBA  DOUB N N 24  
A1IK5 CBA CBB  SING N N 25  
A1IK5 CBB CBC  SING N N 26  
A1IK5 CBC CLBD SING N N 27  
A1IK5 CBC CBJ  DOUB N N 28  
A1IK5 CBJ SBI  SING N N 29  
A1IK5 SBI CBH  SING N N 30  
A1IK5 CBH NBG  SING N N 31  
A1IK5 NBG SAH  SING N N 32  
A1IK5 SAH OAI  DOUB N N 33  
A1IK5 SAH OBF  DOUB N N 34  
A1IK5 SAH CAG  SING N N 35  
A1IK5 CAG CAF  DOUB Y N 36  
A1IK5 CAG CAJ  SING Y N 37  
A1IK5 CAF NAE  SING Y N 38  
A1IK5 NAE CAD  DOUB Y N 39  
A1IK5 CAJ CAC  DOUB Y N 40  
A1IK5 CAC CAD  SING Y N 41  
A1IK5 CAD NAK  SING N N 42  
A1IK5 NAK CAL  SING N N 43  
A1IK5 CAL CAQ  SING N N 44  
A1IK5 CAL CAM  SING N N 45  
A1IK5 CAQ CAP  SING N N 46  
A1IK5 CAP CAO  SING N N 47  
A1IK5 CAM CAN  SING N N 48  
A1IK5 CAN CAO  SING N N 49  
A1IK5 CAO NBR  SING N N 50  
A1IK5 NBR CBS  SING N N 51  
A1IK5 CBS CBT  SING N N 52  
A1IK5 CBT NBU  SING N N 53  
A1IK5 CBL H1   SING N N 54  
A1IK5 CBL H2   SING N N 55  
A1IK5 CBM H3   SING N N 56  
A1IK5 CBM H4   SING N N 57  
A1IK5 CBN H5   SING N N 58  
A1IK5 NBQ H6   SING N N 59  
A1IK5 NBQ H7   SING N N 60  
A1IK5 CBO H9   SING N N 61  
A1IK5 CBO H10  SING N N 62  
A1IK5 CBP H11  SING N N 63  
A1IK5 CBP H12  SING N N 64  
A1IK5 CBK H13  SING N N 65  
A1IK5 CAS H14  SING N N 66  
A1IK5 CAS H15  SING N N 67  
A1IK5 CAT H16  SING N N 68  
A1IK5 CAT H17  SING N N 69  
A1IK5 CAU H18  SING N N 70  
A1IK5 CAU H19  SING N N 71  
A1IK5 CAV H20  SING N N 72  
A1IK5 CAV H21  SING N N 73  
A1IK5 CAW H22  SING N N 74  
A1IK5 CAW H23  SING N N 75  
A1IK5 OBE H25  SING N N 76  
A1IK5 CBA H26  SING N N 77  
A1IK5 CBB H27  SING N N 78  
A1IK5 CBB H28  SING N N 79  
A1IK5 CBH H29  SING N N 80  
A1IK5 NBG H30  SING N N 81  
A1IK5 CAF H31  SING N N 82  
A1IK5 CAJ H32  SING N N 83  
A1IK5 NAK H33  SING N N 84  
A1IK5 CAL H34  SING N N 85  
A1IK5 CAQ H35  SING N N 86  
A1IK5 CAQ H36  SING N N 87  
A1IK5 CAP H37  SING N N 88  
A1IK5 CAP H38  SING N N 89  
A1IK5 CAM H39  SING N N 90  
A1IK5 CAM H40  SING N N 91  
A1IK5 CAN H41  SING N N 92  
A1IK5 CAN H42  SING N N 93  
A1IK5 CAO H43  SING N N 94  
A1IK5 NBR H44  SING N N 95  
A1IK5 CBS H46  SING N N 96  
A1IK5 CBS H47  SING N N 97  
A1IK5 CBT H48  SING N N 98  
A1IK5 CBT H49  SING N N 99  
A1IK5 NBU H50  SING N N 100 
A1IK5 NBU H51  SING N N 101 
# 
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 
A1IK5 InChI            InChI                1.06  "InChI=1S/C32H47ClN8O4S2/c33-26-12-13-27(42)32-28(26)46(32)31-39-47(44,45)24-18-25(29(37-19-24)38-22-8-6-21(7-9-22)36-15-14-34)30(43)40(16-2-1-3-17-41(31)32)23-10-4-20(35)5-11-23/h13,18-23,31,36,39H,1-12,14-17,34-35H2,(H-,37,38,42,43)/p+1/t20-,21-,22+,23+,31-,32?,46?/m1/s1" 
A1IK5 InChIKey         InChI                1.06  BCBHFAGHKHURDV-UBQTXHHXSA-O                                                                                                                                                                                                                                                        
A1IK5 SMILES_CANONICAL CACTVS               3.385 "NCCN[C@@H]1CC[C@@H](CC1)Nc2ncc3cc2C(=O)N(CCCCCN4[C@@H](N[S]3(=O)=O)[S@@+]5C6=C(Cl)CC=C(O)[C@@]456)[C@@H]7CC[C@H](N)CC7"                                                                                                                                                           
A1IK5 SMILES           CACTVS               3.385 "NCCN[CH]1CC[CH](CC1)Nc2ncc3cc2C(=O)N(CCCCCN4[CH](N[S]3(=O)=O)[S+]5C6=C(Cl)CC=C(O)[C]456)[CH]7CC[CH](N)CC7"                                                                                                                                                                        
A1IK5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2cnc(c1C(=O)N(CCCCCN3C(NS2(=O)=O)[S+]4C35C4=C(CC=C5O)Cl)C6CCC(CC6)N)NC7CCC(CC7)NCCN"                                                                                                                                                                                           
A1IK5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2cnc(c1C(=O)N(CCCCCN3C(NS2(=O)=O)[S+]4C35C4=C(CC=C5O)Cl)C6CCC(CC6)N)NC7CCC(CC7)NCCN"                                                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IK5 "Create component"  2024-08-14 PDBE 
A1IK5 "Modify descriptor" 2024-09-05 PDBE 
A1IK5 "Initial release"   2025-04-16 RCSB 
# 
