data_A1IK8
# 
_chem_comp.id                                    A1IK8 
_chem_comp.name                                  "(3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-[[(3S)-pyrrolidin-3-yl]amino]-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                     2024-08-14 
_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                        634.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IK8 
_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        9GGZ 
_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 
A1IK8 CBK  C1  C  0 1 N N N N N N 22.004 -16.431 24.347 3.451  3.823  -0.957 CBK  A1IK8 1  
A1IK8 CBL  C2  C  0 1 N N N N N N 22.121 -17.457 25.434 4.264  2.733  -1.657 CBL  A1IK8 2  
A1IK8 CBM  C3  C  0 1 N N N N N N 23.124 -16.889 26.478 5.615  2.574  -0.956 CBM  A1IK8 3  
A1IK8 NBP  N1  N  0 1 N N N N N N 22.514 -15.668 27.041 6.395  1.527  -1.629 NBP  A1IK8 4  
A1IK8 CBN  C4  C  0 1 N N N N N N 24.481 -16.530 25.850 5.387  2.181  0.505  CBN  A1IK8 5  
A1IK8 CBO  C5  C  0 1 N N N N N N 24.272 -15.493 24.737 4.574  3.271  1.206  CBO  A1IK8 6  
A1IK8 CBJ  C6  C  0 1 N N N N N N 23.378 -16.164 23.718 3.224  3.430  0.504  CBJ  A1IK8 7  
A1IK8 NAQ  N2  N  0 1 N N N N N N 23.209 -15.407 22.437 2.487  2.154  0.562  NAQ  A1IK8 8  
A1IK8 CAB  C7  C  0 1 N N N N N N 22.798 -16.122 21.373 3.028  1.059  -0.022 CAB  A1IK8 9  
A1IK8 OAA  O1  O  0 1 N N N N N N 22.629 -17.346 21.466 4.130  1.228  -0.529 OAA  A1IK8 10 
A1IK8 CAR  C8  C  0 1 N N N N N N 23.512 -13.968 22.361 1.193  2.089  1.261  CAR  A1IK8 11 
A1IK8 CAS  C9  C  0 1 N N N N N N 22.493 -13.009 22.976 0.099  2.691  0.380  CAS  A1IK8 12 
A1IK8 CAT  C10 C  0 1 N N N N N N 21.180 -12.895 22.175 -1.071 3.155  1.250  CAT  A1IK8 13 
A1IK8 CAU  C11 C  0 1 N N N N N N 20.462 -11.712 22.546 -2.123 2.048  1.336  CAU  A1IK8 14 
A1IK8 CAV  C12 C  0 1 N N N N N N 19.142 -11.611 21.762 -3.040 2.115  0.111  CAV  A1IK8 15 
A1IK8 NAW  N3  N  0 1 N N N N N N 19.380 -11.131 20.348 -3.827 0.885  0.007  NAW  A1IK8 16 
A1IK8 CAX  C13 C  0 1 Y N N N N N 19.696 -9.837  20.114 -5.209 0.865  -0.091 CAX  A1IK8 17 
A1IK8 CAY  C14 C  0 1 Y N N N N N 19.862 -8.752  20.934 -6.112 1.940  -0.171 CAY  A1IK8 18 
A1IK8 OBD  O2  O  0 1 N N N N N N 19.631 -8.828  22.303 -5.678 3.229  -0.185 OBD  A1IK8 19 
A1IK8 CAZ  C15 C  0 1 Y N N N N N 20.207 -7.476  20.508 -7.477 1.727  -0.241 CAZ  A1IK8 20 
A1IK8 CBA  C16 C  0 1 Y N N N N N 20.430 -7.318  19.126 -7.998 0.447  -0.252 CBA  A1IK8 21 
A1IK8 CBB  C17 C  0 1 Y N N N N N 20.273 -8.404  18.294 -7.133 -0.628 -0.195 CBB  A1IK8 22 
A1IK8 CLBC CL1 CL 0 0 N N N N N N 20.540 -8.216  16.575 -7.759 -2.248 -0.216 CLBC A1IK8 23 
A1IK8 CBI  C18 C  0 1 Y N N N N N 19.927 -9.648  18.750 -5.764 -0.417 -0.123 CBI  A1IK8 24 
A1IK8 SBH  S1  S  0 1 N N N N N N 19.738 -11.030 17.885 -4.417 -1.562 -0.066 SBH  A1IK8 25 
A1IK8 CBG  C19 C  0 1 N N N N N N 19.368 -11.938 19.284 -3.167 -0.316 -0.009 CBG  A1IK8 26 
A1IK8 NBF  N4  N  0 1 N N N N N N 19.097 -13.228 19.293 -1.872 -0.478 0.017  NBF  A1IK8 27 
A1IK8 SAH  S2  S  0 1 N N N N N N 19.415 -14.222 18.165 -1.207 -1.998 -0.002 SAH  A1IK8 28 
A1IK8 OAI  O3  O  0 1 N N N N N N 19.257 -13.482 16.901 -1.583 -2.592 -1.236 OAI  A1IK8 29 
A1IK8 OBE  O4  O  0 1 N N N N N N 18.569 -15.432 18.322 -1.487 -2.580 1.264  OBE  A1IK8 30 
A1IK8 CAG  C20 C  0 1 Y N N N N N 20.984 -14.595 18.548 0.540  -1.760 -0.069 CAG  A1IK8 31 
A1IK8 CAF  C21 C  0 1 Y N N N N N 22.024 -14.171 17.695 1.404  -2.832 -0.163 CAF  A1IK8 32 
A1IK8 NAE  N5  N  0 1 Y N N N N N 23.286 -14.447 18.121 2.707  -2.636 -0.198 NAE  A1IK8 33 
A1IK8 CAJ  C22 C  0 1 Y N N N N N 21.292 -15.201 19.777 1.046  -0.472 -0.032 CAJ  A1IK8 34 
A1IK8 CAC  C23 C  0 1 Y N N N N N 22.591 -15.505 20.133 2.429  -0.276 -0.069 CAC  A1IK8 35 
A1IK8 CAD  C24 C  0 1 Y N N N N N 23.616 -15.057 19.244 3.246  -1.426 -0.146 CAD  A1IK8 36 
A1IK8 NAK  N6  N  0 1 N N N N N N 24.915 -15.298 19.551 4.624  -1.318 -0.166 NAK  A1IK8 37 
A1IK8 CAL  C25 C  0 1 N N S N N N 25.986 -14.963 18.570 5.453  -2.523 -0.243 CAL  A1IK8 38 
A1IK8 CAM  C26 C  0 1 N N N N N N 26.232 -13.534 18.758 6.826  -2.191 -0.863 CAM  A1IK8 39 
A1IK8 CAN  C27 C  0 1 N N N N N N 27.318 -13.665 19.814 7.857  -2.542 0.231  CAN  A1IK8 40 
A1IK8 NAO  N7  N  0 1 N N N N N N 28.233 -14.622 19.195 7.168  -3.543 1.086  NAO  A1IK8 41 
A1IK8 CAP  C28 C  0 1 N N N N N N 27.350 -15.701 18.775 5.770  -3.048 1.174  CAP  A1IK8 42 
A1IK8 H1   H1  H  0 1 N N N N N N 21.611 -15.495 24.772 3.995  4.766  -0.999 H1   A1IK8 43 
A1IK8 H2   H2  H  0 1 N N N N N N 21.316 -16.800 23.572 2.489  3.936  -1.457 H2   A1IK8 44 
A1IK8 H3   H3  H  0 1 N N N N N N 21.140 -17.626 25.903 3.719  1.789  -1.615 H3   A1IK8 45 
A1IK8 H4   H4  H  0 1 N N N N N N 22.498 -18.405 25.022 4.426  3.012  -2.698 H4   A1IK8 46 
A1IK8 H5   H5  H  0 1 N N N N N N 23.277 -17.635 27.271 6.159  3.517  -0.998 H5   A1IK8 47 
A1IK8 H6   H6  H  0 1 N N N N N N 23.130 -15.270 27.720 7.292  1.403  -1.184 H6   A1IK8 48 
A1IK8 H7   H7  H  0 1 N N N N N N 22.354 -15.007 26.308 5.884  0.658  -1.660 H7   A1IK8 49 
A1IK8 H9   H9  H  0 1 N N N N N N 24.940 -17.435 25.426 4.843  1.238  0.547  H9   A1IK8 50 
A1IK8 H10  H10 H  0 1 N N N N N N 25.143 -16.111 26.622 6.349  2.068  1.005  H10  A1IK8 51 
A1IK8 H11  H11 H  0 1 N N N N N N 25.235 -15.219 24.282 4.412  2.992  2.247  H11  A1IK8 52 
A1IK8 H12  H12 H  0 1 N N N N N N 23.787 -14.591 25.139 5.119  4.215  1.163  H12  A1IK8 53 
A1IK8 H13  H13 H  0 1 N N N N N N 23.823 -17.140 23.476 2.644  4.207  1.003  H13  A1IK8 54 
A1IK8 H14  H14 H  0 1 N N N N N N 24.472 -13.804 22.872 0.949  1.069  1.535  H14  A1IK8 55 
A1IK8 H15  H15 H  0 1 N N N N N N 23.614 -13.706 21.297 1.265  2.680  2.184  H15  A1IK8 56 
A1IK8 H16  H16 H  0 1 N N N N N N 22.950 -12.010 23.036 0.499  3.551  -0.163 H16  A1IK8 57 
A1IK8 H17  H17 H  0 1 N N N N N N 22.251 -13.363 23.989 -0.253 1.954  -0.340 H17  A1IK8 58 
A1IK8 H18  H18 H  0 1 N N N N N N 20.554 -13.776 22.380 -0.710 3.391  2.251  H18  A1IK8 59 
A1IK8 H19  H19 H  0 1 N N N N N N 21.415 -12.853 21.101 -1.520 4.045  0.806  H19  A1IK8 60 
A1IK8 H20  H20 H  0 1 N N N N N N 21.081 -10.830 22.327 -1.630 1.081  1.381  H20  A1IK8 61 
A1IK8 H21  H21 H  0 1 N N N N N N 20.241 -11.746 23.623 -2.722 2.189  2.237  H21  A1IK8 62 
A1IK8 H22  H22 H  0 1 N N N N N N 18.474 -10.902 22.274 -3.677 2.987  0.203  H22  A1IK8 63 
A1IK8 H23  H23 H  0 1 N N N N N N 18.668 -12.603 21.729 -2.423 2.218  -0.786 H23  A1IK8 64 
A1IK8 H24  H24 H  0 1 N N N N N N 19.798 -7.981  22.700 -5.504 3.576  -1.070 H24  A1IK8 65 
A1IK8 H25  H25 H  0 1 N N N N N N 20.299 -6.650  21.198 -8.142 2.576  -0.293 H25  A1IK8 66 
A1IK8 H26  H26 H  0 1 N N N N N N 20.720 -6.358  18.725 -9.065 0.290  -0.305 H26  A1IK8 67 
A1IK8 H28  H28 H  0 1 N N N N N N 21.831 -13.660 16.763 1.010  -3.836 -0.212 H28  A1IK8 68 
A1IK8 H29  H29 H  0 1 N N N N N N 20.491 -15.436 20.462 0.364  0.363  0.005  H29  A1IK8 69 
A1IK8 H30  H30 H  0 1 N N N N N N 24.991 -16.277 19.738 5.043  -0.443 -0.128 H30  A1IK8 70 
A1IK8 H31  H31 H  0 1 N N N N N N 25.628 -15.156 17.548 4.950  -3.293 -0.828 H31  A1IK8 71 
A1IK8 H32  H32 H  0 1 N N N N N N 26.594 -13.046 17.841 6.996  -2.797 -1.753 H32  A1IK8 72 
A1IK8 H33  H33 H  0 1 N N N N N N 25.345 -13.001 19.131 6.883  -1.130 -1.110 H33  A1IK8 73 
A1IK8 H34  H34 H  0 1 N N N N N N 27.814 -12.701 19.999 8.752  -2.975 -0.215 H34  A1IK8 74 
A1IK8 H35  H35 H  0 1 N N N N N N 26.911 -14.055 20.759 8.113  -1.656 0.811  H35  A1IK8 75 
A1IK8 H36  H36 H  0 1 N N N N N N 28.910 -14.949 19.854 7.593  -3.592 2.000  H36  A1IK8 76 
A1IK8 H38  H38 H  0 1 N N N N N N 27.270 -16.475 19.553 5.698  -2.241 1.903  H38  A1IK8 77 
A1IK8 H39  H39 H  0 1 N N N N N N 27.699 -16.158 17.837 5.095  -3.862 1.438  H39  A1IK8 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 
A1IK8 CLBC CBB SING N N 1  
A1IK8 OAI  SAH DOUB N N 2  
A1IK8 CAF  NAE DOUB Y N 3  
A1IK8 CAF  CAG SING Y N 4  
A1IK8 SBH  CBI SING N N 5  
A1IK8 SBH  CBG SING N N 6  
A1IK8 NAE  CAD SING Y N 7  
A1IK8 SAH  OBE DOUB N N 8  
A1IK8 SAH  CAG SING N N 9  
A1IK8 SAH  NBF SING N N 10 
A1IK8 CBB  CBI DOUB Y N 11 
A1IK8 CBB  CBA SING Y N 12 
A1IK8 CAG  CAJ DOUB Y N 13 
A1IK8 CAL  CAM SING N N 14 
A1IK8 CAL  CAP SING N N 15 
A1IK8 CAL  NAK SING N N 16 
A1IK8 CBI  CAX SING Y N 17 
A1IK8 CAM  CAN SING N N 18 
A1IK8 CAP  NAO SING N N 19 
A1IK8 CBA  CAZ DOUB Y N 20 
A1IK8 NAO  CAN SING N N 21 
A1IK8 CAD  NAK SING N N 22 
A1IK8 CAD  CAC DOUB Y N 23 
A1IK8 CBG  NBF DOUB N N 24 
A1IK8 CBG  NAW SING N N 25 
A1IK8 CAJ  CAC SING Y N 26 
A1IK8 CAX  NAW SING N N 27 
A1IK8 CAX  CAY DOUB Y N 28 
A1IK8 CAC  CAB SING N N 29 
A1IK8 NAW  CAV SING N N 30 
A1IK8 CAZ  CAY SING Y N 31 
A1IK8 CAY  OBD SING N N 32 
A1IK8 CAB  OAA DOUB N N 33 
A1IK8 CAB  NAQ SING N N 34 
A1IK8 CAV  CAU SING N N 35 
A1IK8 CAT  CAU SING N N 36 
A1IK8 CAT  CAS SING N N 37 
A1IK8 CAR  NAQ SING N N 38 
A1IK8 CAR  CAS SING N N 39 
A1IK8 NAQ  CBJ SING N N 40 
A1IK8 CBJ  CBK SING N N 41 
A1IK8 CBJ  CBO SING N N 42 
A1IK8 CBK  CBL SING N N 43 
A1IK8 CBO  CBN SING N N 44 
A1IK8 CBL  CBM SING N N 45 
A1IK8 CBN  CBM SING N N 46 
A1IK8 CBM  NBP SING N N 47 
A1IK8 CBK  H1  SING N N 48 
A1IK8 CBK  H2  SING N N 49 
A1IK8 CBL  H3  SING N N 50 
A1IK8 CBL  H4  SING N N 51 
A1IK8 CBM  H5  SING N N 52 
A1IK8 NBP  H6  SING N N 53 
A1IK8 NBP  H7  SING N N 54 
A1IK8 CBN  H9  SING N N 55 
A1IK8 CBN  H10 SING N N 56 
A1IK8 CBO  H11 SING N N 57 
A1IK8 CBO  H12 SING N N 58 
A1IK8 CBJ  H13 SING N N 59 
A1IK8 CAR  H14 SING N N 60 
A1IK8 CAR  H15 SING N N 61 
A1IK8 CAS  H16 SING N N 62 
A1IK8 CAS  H17 SING N N 63 
A1IK8 CAT  H18 SING N N 64 
A1IK8 CAT  H19 SING N N 65 
A1IK8 CAU  H20 SING N N 66 
A1IK8 CAU  H21 SING N N 67 
A1IK8 CAV  H22 SING N N 68 
A1IK8 CAV  H23 SING N N 69 
A1IK8 OBD  H24 SING N N 70 
A1IK8 CAZ  H25 SING N N 71 
A1IK8 CBA  H26 SING N N 72 
A1IK8 CAF  H28 SING N N 73 
A1IK8 CAJ  H29 SING N N 74 
A1IK8 NAK  H30 SING N N 75 
A1IK8 CAL  H31 SING N N 76 
A1IK8 CAM  H32 SING N N 77 
A1IK8 CAM  H33 SING N N 78 
A1IK8 CAN  H34 SING N N 79 
A1IK8 CAN  H35 SING N N 80 
A1IK8 NAO  H36 SING N N 81 
A1IK8 CAP  H38 SING N N 82 
A1IK8 CAP  H39 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 
A1IK8 InChI            InChI                1.06  "InChI=1S/C28H36ClN7O4S2/c29-22-8-9-23(37)24-25(22)41-28-34-42(39,40)20-14-21(26(32-16-20)33-18-10-11-31-15-18)27(38)35(12-2-1-3-13-36(24)28)19-6-4-17(30)5-7-19/h8-9,14,16-19,31,37H,1-7,10-13,15,30H2,(H,32,33)/b34-28-/t17-,18-,19+/m0/s1" 
A1IK8 InChIKey         InChI                1.06  GUJRHTGNXZSKIK-AOZLEVJBSA-N                                                                                                                                                                                                                   
A1IK8 SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CC[C@H](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N[C@H]5CCNC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36"                                                                                                                                                   
A1IK8 SMILES           CACTVS               3.385 "N[CH]1CC[CH](CC1)N2CCCCCN3C(=N[S](=O)(=O)c4cnc(N[CH]5CCNC5)c(c4)C2=O)Sc6c(Cl)ccc(O)c36"                                                                                                                                                      
A1IK8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1O)N\3CCCCCN(C(=O)c4cc(cnc4N[C@H]5CCNC5)S(=O)(=O)/N=C3\S2)C6CCC(CC6)N)Cl"                                                                                                                                                          
A1IK8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1O)N3CCCCCN(C(=O)c4cc(cnc4NC5CCNC5)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 
A1IK8 "Create component" 2024-08-15 PDBE 
A1IK8 "Modify charge"    2024-08-20 PDBE 
A1IK8 "Modify name"      2024-08-20 PDBE 
A1IK8 "Initial release"  2025-04-16 RCSB 
# 
