data_A1H6J
# 
_chem_comp.id                                    A1H6J 
_chem_comp.name                                  "methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 Cl N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Antibiotic 1233A, Bound Form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-20 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        572.138 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6J 
_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        9EQ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H6J O1   O1  O  0 1 N N N N N N 46.467 5.100  -1.118 6.938   0.183  -0.478 O1   A1H6J 1  
A1H6J S2   S1  S  0 1 N N N N N N 46.969 4.396  -2.255 5.643   0.290  -1.051 S2   A1H6J 2  
A1H6J C3   C1  C  0 1 Y N N N N N 46.068 4.986  -3.646 4.859   -1.268 -0.804 C3   A1H6J 3  
A1H6J C4   C2  C  0 1 Y N N N N N 45.204 6.078  -3.497 3.820   -1.661 -1.637 C4   A1H6J 4  
A1H6J C5   C3  C  0 1 Y N N N N N 44.603 6.638  -4.622 3.202   -2.862 -1.461 C5   A1H6J 5  
A1H6J C6   C4  C  0 1 Y N N N N N 44.864 6.106  -5.893 3.609   -3.729 -0.426 C6   A1H6J 6  
A1H6J C7   C5  C  0 1 Y N N N N N 45.737 5.009  -6.005 4.656   -3.327 0.409  C7   A1H6J 7  
A1H6J S8   S2  S  0 1 Y N N N N N 45.951 4.597  -7.674 4.932   -4.604 1.590  S8   A1H6J 8  
A1H6J C9   C6  C  0 1 Y N N N N N 44.871 5.899  -8.092 3.679   -5.540 0.906  C9   A1H6J 9  
A1H6J N10  N1  N  0 1 Y N N N N N 44.378 6.597  -7.113 3.136   -4.943 -0.086 N10  A1H6J 10 
A1H6J C11  C7  C  0 1 Y N N N N N 46.337 4.436  -4.894 5.280   -2.097 0.211  C11  A1H6J 11 
A1H6J N12  N2  N  0 1 N N N N N N 46.627 2.812  -2.032 4.820   1.403  -0.141 N12  A1H6J 12 
A1H6J C13  C8  C  0 1 N N N N N N 47.741 1.925  -1.635 5.226   1.662  1.242  C13  A1H6J 13 
A1H6J C14  C9  C  0 1 N N N N N N 48.766 1.657  -2.720 6.152   2.851  1.279  C14  A1H6J 14 
A1H6J O15  O2  O  0 1 N N N N N N 48.215 1.706  -3.946 6.654   3.275  2.450  O15  A1H6J 15 
A1H6J C16  C10 C  0 1 N N N N N N 49.088 1.470  -5.081 7.539   4.425  2.410  C16  A1H6J 16 
A1H6J O17  O3  O  0 1 N N N N N N 49.928 1.406  -2.508 6.443   3.422  0.255  O17  A1H6J 17 
A1H6J C18  C11 C  0 1 N N N N N N 45.462 2.470  -1.186 3.685   2.127  -0.720 C18  A1H6J 18 
A1H6J C19  C12 C  0 1 N N N N N N 44.316 1.835  -1.961 2.384   1.409  -0.357 C19  A1H6J 19 
A1H6J C20  C13 C  0 1 N N N N N N 43.824 0.504  -1.373 1.199   2.166  -0.961 C20  A1H6J 20 
A1H6J C21  C14 C  0 1 N N N N N N 42.469 0.547  -0.654 -0.103  1.448  -0.599 C21  A1H6J 21 
A1H6J C22  C15 C  0 1 N N N N N N 42.273 -0.650 0.252  -1.288  2.204  -1.203 C22  A1H6J 22 
A1H6J N23  N3  N  0 1 N N N N N N 41.201 -1.541 -0.256 -2.537  1.515  -0.855 N23  A1H6J 23 
A1H6J C24  C16 C  0 1 N N N N N N 39.914 -1.324 0.455  -3.699  2.215  -1.419 C24  A1H6J 24 
A1H6J C25  C17 C  0 1 Y N N N N N 39.029 -2.528 0.320  -4.960  1.480  -1.042 C25  A1H6J 25 
A1H6J C26  C18 C  0 1 Y N N N N N 38.704 -3.028 -0.933 -5.447  0.480  -1.865 C26  A1H6J 26 
A1H6J C27  C19 C  0 1 Y N N N N N 37.775 -4.042 -1.093 -6.601  -0.197 -1.525 C27  A1H6J 27 
A1H6J C28  C20 C  0 1 Y N N N N N 37.133 -4.590 0.004  -7.277  0.130  -0.351 C28  A1H6J 28 
A1H6J C29  C21 C  0 1 Y N N N N N 35.968 -5.473 -0.281 -8.517  -0.595 0.020  C29  A1H6J 29 
A1H6J C30  C22 C  0 1 Y N N N N N 36.139 -6.839 -0.506 -8.660  -1.130 1.298  C30  A1H6J 30 
A1H6J C31  C23 C  0 1 Y N N N N N 35.048 -7.660 -0.749 -9.816  -1.802 1.638  C31  A1H6J 31 
A1H6J C32  C24 C  0 1 Y N N N N N 33.774 -7.135 -0.774 -10.833 -1.946 0.711  C32  A1H6J 32 
A1H6J C33  C25 C  0 1 Y N N N N N 33.584 -5.786 -0.556 -10.697 -1.417 -0.560 C33  A1H6J 33 
A1H6J C34  C26 C  0 1 Y N N N N N 34.668 -4.958 -0.312 -9.547  -0.737 -0.908 C34  A1H6J 34 
A1H6J C35  C27 C  0 1 Y N N N N N 37.484 -4.086 1.282  -6.782  1.139  0.475  C35  A1H6J 35 
A1H6J CL36 CL1 CL 0 0 N N N N N N 36.867 -4.757 2.761  -7.617  1.552  1.939  CL36 A1H6J 36 
A1H6J C37  C28 C  0 1 Y N N N N N 38.408 -3.073 1.429  -5.623  1.805  0.127  C37  A1H6J 37 
A1H6J O38  O4  O  0 1 N N N N N N 48.359 4.451  -2.567 5.421   0.641  -2.410 O38  A1H6J 38 
A1H6J H1   H1  H  0 1 N N N N N N 45.005 6.483  -2.516 3.497   -1.007 -2.433 H1   A1H6J 39 
A1H6J H2   H2  H  0 1 N N N N N N 43.937 7.481  -4.515 2.396   -3.152 -2.118 H2   A1H6J 40 
A1H6J H3   H3  H  0 1 N N N N N N 44.622 6.116  -9.120 3.383   -6.514 1.266  H3   A1H6J 41 
A1H6J H4   H4  H  0 1 N N N N N N 46.995 3.586  -4.995 6.089   -1.791 0.858  H4   A1H6J 42 
A1H6J H5   H5  H  0 1 N N N N N N 47.314 0.960  -1.323 4.344   1.870  1.847  H5   A1H6J 43 
A1H6J H6   H6  H  0 1 N N N N N N 48.260 2.389  -0.783 5.741   0.788  1.640  H6   A1H6J 44 
A1H6J H7   H7  H  0 1 N N N N N N 48.507 1.540  -6.012 7.872   4.662  3.420  H7   A1H6J 45 
A1H6J H8   H8  H  0 1 N N N N N N 49.889 2.224  -5.091 8.403   4.197  1.786  H8   A1H6J 46 
A1H6J H9   H9  H  0 1 N N N N N N 49.531 0.466  -5.000 7.005   5.280  1.993  H9   A1H6J 47 
A1H6J H10  H10 H  0 1 N N N N N N 45.791 1.764  -0.409 3.662   3.142  -0.324 H10  A1H6J 48 
A1H6J H11  H11 H  0 1 N N N N N N 45.093 3.391  -0.712 3.791   2.162  -1.804 H11  A1H6J 49 
A1H6J H12  H12 H  0 1 N N N N N N 44.655 1.653  -2.992 2.406   0.394  -0.753 H12  A1H6J 50 
A1H6J H13  H13 H  0 1 N N N N N N 43.473 2.541  -1.971 2.278   1.374  0.727  H13  A1H6J 51 
A1H6J H14  H14 H  0 1 N N N N N N 43.745 -0.220 -2.198 1.176   3.181  -0.565 H14  A1H6J 52 
A1H6J H15  H15 H  0 1 N N N N N N 44.577 0.156  -0.651 1.305   2.201  -2.045 H15  A1H6J 53 
A1H6J H16  H16 H  0 1 N N N N N N 42.417 1.464  -0.048 -0.080  0.432  -0.994 H16  A1H6J 54 
A1H6J H17  H17 H  0 1 N N N N N N 41.667 0.558  -1.407 -0.209  1.413  0.486  H17  A1H6J 55 
A1H6J H18  H18 H  0 1 N N N N N N 43.214 -1.217 0.306  -1.310  3.220  -0.807 H18  A1H6J 56 
A1H6J H19  H19 H  0 1 N N N N N N 41.999 -0.297 1.257  -1.182  2.239  -2.287 H19  A1H6J 57 
A1H6J H20  H20 H  0 1 N N N N N N 41.066 -1.361 -1.230 -2.515  0.552  -1.155 H20  A1H6J 58 
A1H6J H22  H22 H  0 1 N N N N N N 40.116 -1.141 1.521  -3.739  3.230  -1.025 H22  A1H6J 59 
A1H6J H23  H23 H  0 1 N N N N N N 39.405 -0.450 0.023  -3.610  2.250  -2.505 H23  A1H6J 60 
A1H6J H24  H24 H  0 1 N N N N N N 39.188 -2.616 -1.806 -4.923  0.228  -2.775 H24  A1H6J 61 
A1H6J H25  H25 H  0 1 N N N N N N 37.549 -4.409 -2.083 -6.979  -0.977 -2.168 H25  A1H6J 62 
A1H6J H26  H26 H  0 1 N N N N N N 37.133 -7.262 -0.491 -7.866  -1.018 2.023  H26  A1H6J 63 
A1H6J H27  H27 H  0 1 N N N N N N 35.198 -8.716 -0.919 -9.927  -2.217 2.629  H27  A1H6J 64 
A1H6J H28  H28 H  0 1 N N N N N N 32.927 -7.778 -0.964 -11.736 -2.474 0.981  H28  A1H6J 65 
A1H6J H29  H29 H  0 1 N N N N N N 32.586 -5.374 -0.576 -11.494 -1.532 -1.280 H29  A1H6J 66 
A1H6J H30  H30 H  0 1 N N N N N N 34.507 -3.903 -0.144 -9.443  -0.324 -1.900 H30  A1H6J 67 
A1H6J H31  H31 H  0 1 N N N N N N 38.648 -2.703 2.415  -5.236  2.584  0.767  H31  A1H6J 68 
# 
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 
A1H6J C9  S8   SING Y N 1  
A1H6J C9  N10  DOUB Y N 2  
A1H6J S8  C7   SING Y N 3  
A1H6J N10 C6   SING Y N 4  
A1H6J C7  C6   DOUB Y N 5  
A1H6J C7  C11  SING Y N 6  
A1H6J C6  C5   SING Y N 7  
A1H6J C16 O15  SING N N 8  
A1H6J C11 C3   DOUB Y N 9  
A1H6J C5  C4   DOUB Y N 10 
A1H6J O15 C14  SING N N 11 
A1H6J C3  C4   SING Y N 12 
A1H6J C3  S2   SING N N 13 
A1H6J C14 O17  DOUB N N 14 
A1H6J C14 C13  SING N N 15 
A1H6J O38 S2   DOUB N N 16 
A1H6J S2  N12  SING N N 17 
A1H6J S2  O1   DOUB N N 18 
A1H6J N12 C13  SING N N 19 
A1H6J N12 C18  SING N N 20 
A1H6J C19 C20  SING N N 21 
A1H6J C19 C18  SING N N 22 
A1H6J C20 C21  SING N N 23 
A1H6J C27 C26  DOUB Y N 24 
A1H6J C27 C28  SING Y N 25 
A1H6J C26 C25  SING Y N 26 
A1H6J C32 C31  DOUB Y N 27 
A1H6J C32 C33  SING Y N 28 
A1H6J C31 C30  SING Y N 29 
A1H6J C21 C22  SING N N 30 
A1H6J C33 C34  DOUB Y N 31 
A1H6J C30 C29  DOUB Y N 32 
A1H6J C34 C29  SING Y N 33 
A1H6J C29 C28  SING N N 34 
A1H6J N23 C22  SING N N 35 
A1H6J N23 C24  SING N N 36 
A1H6J C28 C35  DOUB Y N 37 
A1H6J C25 C24  SING N N 38 
A1H6J C25 C37  DOUB Y N 39 
A1H6J C35 C37  SING Y N 40 
A1H6J C35 CL36 SING N N 41 
A1H6J C4  H1   SING N N 42 
A1H6J C5  H2   SING N N 43 
A1H6J C9  H3   SING N N 44 
A1H6J C11 H4   SING N N 45 
A1H6J C13 H5   SING N N 46 
A1H6J C13 H6   SING N N 47 
A1H6J C16 H7   SING N N 48 
A1H6J C16 H8   SING N N 49 
A1H6J C16 H9   SING N N 50 
A1H6J C18 H10  SING N N 51 
A1H6J C18 H11  SING N N 52 
A1H6J C19 H12  SING N N 53 
A1H6J C19 H13  SING N N 54 
A1H6J C20 H14  SING N N 55 
A1H6J C20 H15  SING N N 56 
A1H6J C21 H16  SING N N 57 
A1H6J C21 H17  SING N N 58 
A1H6J C22 H18  SING N N 59 
A1H6J C22 H19  SING N N 60 
A1H6J N23 H20  SING N N 61 
A1H6J C24 H22  SING N N 62 
A1H6J C24 H23  SING N N 63 
A1H6J C26 H24  SING N N 64 
A1H6J C27 H25  SING N N 65 
A1H6J C30 H26  SING N N 66 
A1H6J C31 H27  SING N N 67 
A1H6J C32 H28  SING N N 68 
A1H6J C33 H29  SING N N 69 
A1H6J C34 H30  SING N N 70 
A1H6J C37 H31  SING N N 71 
# 
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 
A1H6J InChI            InChI                1.06  "InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3" 
A1H6J InChIKey         InChI                1.06  HLMKERMBMTYMMV-UHFFFAOYSA-N                                                                                                                                                                      
A1H6J SMILES_CANONICAL CACTVS               3.385 "COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3"                                                                                                                               
A1H6J SMILES           CACTVS               3.385 "COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3"                                                                                                                               
A1H6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2)S(=O)(=O)c3ccc4c(c3)scn4"                                                                                                                               
A1H6J SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2)S(=O)(=O)c3ccc4c(c3)scn4"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1H6J 
_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        "methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6J "Create component" 2024-03-20 PDBE 
A1H6J "Initial release"  2024-05-01 RCSB 
# 
