data_A1IIU
# 
_chem_comp.id                                    A1IIU 
_chem_comp.name                                  "(3Z)-7-chloro-10,21-dihydroxy-2,2-dioxo-18-(4-piperidyl)-2-lambda-6,5-dithia-3,12,18-triazatetracyclo[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                               "C24 H27 Cl N4 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "19-chloro-6,16-dihydroxy-2,2,8-trioxo-9-(piperidin-4-yl)-1,8,9,10,11,12,13,14-octahydro-2H-3,7-(metheno)-2-lambda-6-[1,2,4,10]thiatriazacyclohexadecino[3,4-b][1,3]benzothiazol-15-ium" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-19 
_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                        551.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIU 
_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        9G4B 
_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 
A1IIU OAR  O1  O  0 1 N N N N N N -8.981  34.664 16.408 -3.539 0.475  -3.035 OAR  A1IIU 1  
A1IIU CAQ  C1  C  0 1 N N N N N N -8.517  33.661 15.823 -3.359 0.264  -1.854 CAQ  A1IIU 2  
A1IIU CAG  C2  C  0 1 Y N N N N N -8.884  32.392 16.277 -3.099 -1.063 -1.252 CAG  A1IIU 3  
A1IIU CAH  C3  C  0 1 Y N N N N N -10.188 31.957 16.015 -1.863 -1.166 -0.593 CAH  A1IIU 4  
A1IIU CAF  C4  C  0 1 Y N N N N N -8.025  31.531 16.974 -3.927 -2.173 -1.317 CAF  A1IIU 5  
A1IIU OAP  O2  O  0 1 N N N N N N -6.757  31.936 17.227 -5.110 -2.111 -1.980 OAP  A1IIU 6  
A1IIU CAE  C5  C  0 1 Y N N N N N -8.465  30.282 17.381 -3.540 -3.360 -0.696 CAE  A1IIU 7  
A1IIU CAD  C6  C  0 1 Y N N N N N -9.749  29.856 17.109 -2.328 -3.445 -0.025 CAD  A1IIU 8  
A1IIU CAC  C7  C  0 1 Y N N N N N -10.621 30.699 16.438 -1.502 -2.350 0.016  CAC  A1IIU 9  
A1IIU SAB  S1  S  0 1 N N N N N N -12.222 30.160 16.023 0.070  -2.342 0.838  SAB  A1IIU 10 
A1IIU OAA  O3  O  0 1 N N N N N N -12.479 28.826 16.655 -0.177 -2.637 2.205  OAA  A1IIU 11 
A1IIU OAI  O4  O  0 1 N N N N N N -13.248 31.170 16.476 0.966  -3.076 0.017  OAI  A1IIU 12 
A1IIU NAJ  N1  N  0 1 N N N N N N -12.131 30.167 14.434 0.515  -0.730 0.751  NAJ  A1IIU 13 
A1IIU CAK  C8  C  0 1 N N N N N N -11.673 29.103 13.770 1.758  -0.399 0.514  CAK  A1IIU 14 
A1IIU SAL  S2  S  0 1 N N N N N N -11.572 27.511 14.310 3.187  -1.409 0.313  SAL  A1IIU 15 
A1IIU CAM  C9  C  0 1 Y N N N N N -10.917 26.973 12.814 4.291  -0.055 0.024  CAM  A1IIU 16 
A1IIU CAN  C10 C  0 1 Y N N N N N -10.557 25.703 12.475 5.656  -0.025 -0.217 CAN  A1IIU 17 
A1IIU CLAO CL1 CL 0 0 N N N N N N -10.807 24.448 13.608 6.559  -1.507 -0.266 CLAO A1IIU 18 
A1IIU CAV  C11 C  0 1 Y N N N N N -10.007 25.433 11.222 6.299  1.180  -0.417 CAV  A1IIU 19 
A1IIU CAU  C12 C  0 1 Y N N N N N -9.825  26.474 10.333 5.560  2.349  -0.379 CAU  A1IIU 20 
A1IIU CAT  C13 C  0 1 Y N N N N N -10.216 27.768 10.715 4.199  2.324  -0.141 CAT  A1IIU 21 
A1IIU OAS  O5  O  0 1 N N N N N N -10.027 28.766 9.817  3.527  3.506  -0.137 OAS  A1IIU 22 
A1IIU CAW  C14 C  0 1 Y N N N N N -10.758 28.036 11.954 3.522  1.111  0.078  CAW  A1IIU 23 
A1IIU NBJ  N2  N  0 1 N N N N N N -11.172 29.245 12.537 2.179  0.896  0.344  NBJ  A1IIU 24 
A1IIU CBI  C15 C  0 1 N N N N N N -11.153 30.592 11.892 1.191  1.973  0.442  CBI  A1IIU 25 
A1IIU CBH  C16 C  0 1 N N N N N N -9.724  31.099 11.744 0.428  2.122  -0.876 CBH  A1IIU 26 
A1IIU CBG  C17 C  0 1 N N N N N N -9.189  31.658 13.031 -0.840 2.947  -0.660 CBG  A1IIU 27 
A1IIU CBF  C18 C  0 1 N N N N N N -7.866  32.338 12.724 -1.790 2.795  -1.849 CBF  A1IIU 28 
A1IIU CBE  C19 C  0 1 N N N N N N -7.135  32.628 13.983 -3.239 2.660  -1.354 CBE  A1IIU 29 
A1IIU NAX  N3  N  0 1 N N N N N N -7.737  33.829 14.741 -3.432 1.268  -0.908 NAX  A1IIU 30 
A1IIU CAY  C20 C  0 1 N N N N N N -7.454  35.245 14.289 -3.734 0.973  0.497  CAY  A1IIU 31 
A1IIU CAZ  C21 C  0 1 N N N N N N -8.643  35.731 13.454 -5.110 1.541  0.855  CAZ  A1IIU 32 
A1IIU CBA  C22 C  0 1 N N N N N N -8.338  37.203 13.071 -5.393 1.283  2.337  CBA  A1IIU 33 
A1IIU NBB  N4  N  0 1 N N N N N N -7.060  37.324 12.350 -4.352 1.921  3.153  NBB  A1IIU 34 
A1IIU CBC  C23 C  0 1 N N N N N N -5.935  36.867 13.164 -3.028 1.358  2.861  CBC  A1IIU 35 
A1IIU CBD  C24 C  0 1 N N N N N N -6.134  35.403 13.516 -2.674 1.616  1.395  CBD  A1IIU 36 
A1IIU H1   H1  H  0 1 N N N N N N -10.868 32.603 15.479 -1.196 -0.317 -0.572 H1   A1IIU 37 
A1IIU H2   H2  H  0 1 N N N N N N -6.296  31.255 17.702 -5.050 -2.349 -2.916 H2   A1IIU 38 
A1IIU H3   H3  H  0 1 N N N N N N -7.792  29.631 17.920 -4.189 -4.222 -0.741 H3   A1IIU 39 
A1IIU H4   H4  H  0 1 N N N N N N -10.072 28.873 17.417 -2.041 -4.367 0.458  H4   A1IIU 40 
A1IIU H6   H6  H  0 1 N N N N N N -9.728  24.425 10.951 7.362  1.210  -0.603 H6   A1IIU 41 
A1IIU H7   H7  H  0 1 N N N N N N -9.390  26.296 9.361  6.052  3.298  -0.536 H7   A1IIU 42 
A1IIU H8   H8  H  0 1 N N N N N N -10.328 29.587 10.188 3.183  3.766  -1.002 H8   A1IIU 43 
A1IIU H9   H9  H  0 1 N N N N N N -11.724 31.298 12.513 0.475  1.714  1.231  H9   A1IIU 44 
A1IIU H10  H10 H  0 1 N N N N N N -11.616 30.522 10.897 1.664  2.910  0.707  H10  A1IIU 45 
A1IIU H11  H11 H  0 1 N N N N N N -9.082  30.264 11.425 1.064  2.616  -1.610 H11  A1IIU 46 
A1IIU H12  H12 H  0 1 N N N N N N -9.705  31.889 10.979 0.154  1.132  -1.244 H12  A1IIU 47 
A1IIU H13  H13 H  0 1 N N N N N N -9.899  32.389 13.446 -1.339 2.614  0.249  H13  A1IIU 48 
A1IIU H14  H14 H  0 1 N N N N N N -9.033  30.846 13.756 -0.568 3.999  -0.552 H14  A1IIU 49 
A1IIU H15  H15 H  0 1 N N N N N N -7.255  31.676 12.093 -1.709 3.677  -2.488 H15  A1IIU 50 
A1IIU H16  H16 H  0 1 N N N N N N -8.057  33.280 12.189 -1.515 1.912  -2.424 H16  A1IIU 51 
A1IIU H17  H17 H  0 1 N N N N N N -7.180  31.741 14.632 -3.411 3.343  -0.521 H17  A1IIU 52 
A1IIU H18  H18 H  0 1 N N N N N N -6.086  32.852 13.740 -3.931 2.889  -2.165 H18  A1IIU 53 
A1IIU H19  H19 H  0 1 N N N N N N -7.393  35.880 15.185 -3.735 -0.106 0.650  H19  A1IIU 54 
A1IIU H20  H20 H  0 1 N N N N N N -9.570  35.676 14.044 -5.121 2.614  0.664  H20  A1IIU 55 
A1IIU H21  H21 H  0 1 N N N N N N -8.748  35.116 12.548 -5.874 1.055  0.248  H21  A1IIU 56 
A1IIU H22  H22 H  0 1 N N N N N N -8.288  37.807 13.989 -6.366 1.700  2.598  H22  A1IIU 57 
A1IIU H23  H23 H  0 1 N N N N N N -9.147  37.579 12.428 -5.395 0.210  2.525  H23  A1IIU 58 
A1IIU H24  H24 H  0 1 N N N N N N -7.104  36.771 11.518 -4.356 2.922  3.026  H24  A1IIU 59 
A1IIU H26  H26 H  0 1 N N N N N N -4.999  36.985 12.598 -2.284 1.828  3.503  H26  A1IIU 60 
A1IIU H27  H27 H  0 1 N N N N N N -5.883  37.463 14.087 -3.042 0.284  3.046  H27  A1IIU 61 
A1IIU H28  H28 H  0 1 N N N N N N -6.174  34.805 12.594 -1.697 1.184  1.175  H28  A1IIU 62 
A1IIU H29  H29 H  0 1 N N N N N N -5.298  35.058 14.141 -2.646 2.690  1.211  H29  A1IIU 63 
# 
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 
A1IIU OAS CAT  SING N N 1  
A1IIU CAU CAT  DOUB Y N 2  
A1IIU CAU CAV  SING Y N 3  
A1IIU CAT CAW  SING Y N 4  
A1IIU CAV CAN  DOUB Y N 5  
A1IIU CBH CBI  SING N N 6  
A1IIU CBH CBG  SING N N 7  
A1IIU CBI NBJ  SING N N 8  
A1IIU CAW NBJ  SING N N 9  
A1IIU CAW CAM  DOUB Y N 10 
A1IIU NBB CBA  SING N N 11 
A1IIU NBB CBC  SING N N 12 
A1IIU CAN CAM  SING Y N 13 
A1IIU CAN CLAO SING N N 14 
A1IIU NBJ CAK  SING N N 15 
A1IIU CBF CBG  SING N N 16 
A1IIU CBF CBE  SING N N 17 
A1IIU CAM SAL  SING N N 18 
A1IIU CBA CAZ  SING N N 19 
A1IIU CBC CBD  SING N N 20 
A1IIU CAZ CAY  SING N N 21 
A1IIU CBD CAY  SING N N 22 
A1IIU CAK SAL  SING N N 23 
A1IIU CAK NAJ  DOUB N N 24 
A1IIU CBE NAX  SING N N 25 
A1IIU CAY NAX  SING N N 26 
A1IIU NAJ SAB  SING N N 27 
A1IIU NAX CAQ  SING N N 28 
A1IIU CAQ CAG  SING N N 29 
A1IIU CAQ OAR  DOUB N N 30 
A1IIU CAH CAG  DOUB Y N 31 
A1IIU CAH CAC  SING Y N 32 
A1IIU SAB CAC  SING N N 33 
A1IIU SAB OAI  DOUB N N 34 
A1IIU SAB OAA  DOUB N N 35 
A1IIU CAG CAF  SING Y N 36 
A1IIU CAC CAD  DOUB Y N 37 
A1IIU CAF OAP  SING N N 38 
A1IIU CAF CAE  DOUB Y N 39 
A1IIU CAD CAE  SING Y N 40 
A1IIU CAH H1   SING N N 41 
A1IIU OAP H2   SING N N 42 
A1IIU CAE H3   SING N N 43 
A1IIU CAD H4   SING N N 44 
A1IIU CAV H6   SING N N 45 
A1IIU CAU H7   SING N N 46 
A1IIU OAS H8   SING N N 47 
A1IIU CBI H9   SING N N 48 
A1IIU CBI H10  SING N N 49 
A1IIU CBH H11  SING N N 50 
A1IIU CBH H12  SING N N 51 
A1IIU CBG H13  SING N N 52 
A1IIU CBG H14  SING N N 53 
A1IIU CBF H15  SING N N 54 
A1IIU CBF H16  SING N N 55 
A1IIU CBE H17  SING N N 56 
A1IIU CBE H18  SING N N 57 
A1IIU CAY H19  SING N N 58 
A1IIU CAZ H20  SING N N 59 
A1IIU CAZ H21  SING N N 60 
A1IIU CBA H22  SING N N 61 
A1IIU CBA H23  SING N N 62 
A1IIU NBB H24  SING N N 63 
A1IIU CBC H26  SING N N 64 
A1IIU CBC H27  SING N N 65 
A1IIU CBD H28  SING N N 66 
A1IIU CBD H29  SING N N 67 
# 
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 
A1IIU InChI            InChI                1.06  "InChI=1S/C24H27ClN4O5S2/c25-18-5-7-20(31)21-22(18)35-24-27-36(33,34)16-4-6-19(30)17(14-16)23(32)28(15-8-10-26-11-9-15)12-2-1-3-13-29(21)24/h4-7,14-15,26,30-31H,1-3,8-13H2/b27-24-" 
A1IIU InChIKey         InChI                1.06  QLMCFQDRJDVMFQ-PNHLSOANSA-N                                                                                                                                                          
A1IIU SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2cc1C(=O)N(CCCCCN3C(=N[S]2(=O)=O)Sc4c(Cl)ccc(O)c34)C5CCNCC5"                                                                                                                  
A1IIU SMILES           CACTVS               3.385 "Oc1ccc2cc1C(=O)N(CCCCCN3C(=N[S]2(=O)=O)Sc4c(Cl)ccc(O)c34)C5CCNCC5"                                                                                                                  
A1IIU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc1S(=O)(=O)/N=C\3/N(CCCCCN(C2=O)C4CCNCC4)c5c(ccc(c5S3)Cl)O)O"                                                                                                               
A1IIU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc1S(=O)(=O)N=C3N(CCCCCN(C2=O)C4CCNCC4)c5c(ccc(c5S3)Cl)O)O"                                                                                                                  
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IIU 
_pdbx_chem_comp_synonyms.name         "19-chloro-6,16-dihydroxy-2,2,8-trioxo-9-(piperidin-4-yl)-1,8,9,10,11,12,13,14-octahydro-2H-3,7-(metheno)-2-lambda-6-[1,2,4,10]thiatriazacyclohexadecino[3,4-b][1,3]benzothiazol-15-ium" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIU "Create component" 2024-07-19 PDBE 
A1IIU "Modify name"      2024-07-20 PDBE 
A1IIU "Modify synonyms"  2024-07-20 PDBE 
A1IIU "Modify name"      2024-08-20 PDBE 
A1IIU "Initial release"  2025-04-16 RCSB 
# 
