data_A1H6E
# 
_chem_comp.id                                    A1H6E 
_chem_comp.name                                  "7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H27 Cl2 N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GW2331 
_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                        572.569 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6E 
_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        9EPX 
_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 
A1H6E C3   C1  C  0 1 Y N N N N N 38.750 -2.930 1.547  -6.147  -0.815 0.696  C3   A1H6E 1  
A1H6E C4   C2  C  0 1 Y N N N N N 39.560 -2.621 0.465  -5.205  0.089  1.152  C4   A1H6E 2  
A1H6E C5   C3  C  0 1 N N N N N N 40.804 -1.797 0.659  -3.872  -0.405 1.652  C5   A1H6E 3  
A1H6E C8   C4  C  0 1 N N N N N N 43.033 0.525  -1.537 -0.442  -0.469 0.096  C8   A1H6E 4  
A1H6E C11  C5  C  0 1 N N N N N N 44.595 3.320  -0.844 2.388   -1.284 1.192  C11  A1H6E 5  
A1H6E C15  C6  C  0 1 Y N N N N N 46.621 4.195  -4.289 6.122   -0.361 0.512  C15  A1H6E 6  
A1H6E C16  C7  C  0 1 Y N N N N N 46.090 4.740  -5.445 6.992   0.688  0.227  C16  A1H6E 7  
A1H6E C18  C8  C  0 1 Y N N N N N 45.271 5.515  -7.575 8.555   2.575  -0.084 C18  A1H6E 8  
A1H6E C21  C9  C  0 1 Y N N N N N 45.284 5.878  -5.414 7.294   1.013  -1.100 C21  A1H6E 9  
A1H6E C22  C10 C  0 1 Y N N N N N 45.010 6.481  -4.189 6.698   0.257  -2.130 C22  A1H6E 10 
A1H6E C23  C11 C  0 1 Y N N N N N 45.534 5.948  -3.022 5.849   -0.765 -1.833 C23  A1H6E 11 
A1H6E C26  C12 C  0 1 N N N N N N 46.109 1.646  -1.777 2.092   -1.712 -1.286 C26  A1H6E 12 
A1H6E C28  C13 C  0 1 N N N N N N 43.461 -0.204 0.430  -1.280  -2.369 0.524  C28  A1H6E 13 
A1H6E C29  C14 C  0 1 Y N N N N N 39.204 -3.105 -0.784 -5.482  1.444  1.152  C29  A1H6E 14 
A1H6E C30  C15 C  0 1 Y N N N N N 38.071 -3.881 -0.955 -6.701  1.903  0.695  C30  A1H6E 15 
A1H6E C31  C16 C  0 1 Y N N N N N 37.251 -4.196 0.127  -7.655  0.998  0.234  C31  A1H6E 16 
A1H6E C32  C17 C  0 1 Y N N N N N 36.022 -4.998 -0.126 -8.967  1.485  -0.258 C32  A1H6E 17 
A1H6E C35  C18 C  0 1 Y N N N N N 33.708 -6.460 -0.676 -11.415 2.394  -1.176 C35  A1H6E 18 
A1H6E CL1  CL1 CL 0 0 N N N N N N 36.675 -4.076 2.780  -8.551  -1.502 -0.342 CL1  A1H6E 19 
A1H6E C2   C19 C  0 1 Y N N N N N 37.620 -3.704 1.376  -7.369  -0.367 0.231  C2   A1H6E 20 
A1H6E N6   N1  N  0 1 N N N N N N 41.277 -1.144 -0.603 -2.920  -0.460 0.534  N6   A1H6E 21 
A1H6E C7   C20 C  0 1 N N N N N N 42.194 0.026  -0.364 -1.606  -0.938 0.985  C7   A1H6E 22 
A1H6E C9   C21 C  0 1 N N N N N N 44.089 0.877  -0.470 0.149   -1.874 0.268  C9   A1H6E 23 
A1H6E C10  C22 C  0 1 N N N N N N 43.984 2.300  0.099  1.066   -2.004 1.482  C10  A1H6E 24 
A1H6E N12  N2  N  0 1 N N N N N N 45.997 2.956  -1.111 2.928   -1.782 -0.080 N12  A1H6E 25 
A1H6E S13  S1  S  0 1 N N N N N N 46.999 4.143  -1.602 4.457   -2.413 -0.154 S13  A1H6E 26 
A1H6E C14  C23 C  0 1 Y N N N N N 46.332 4.813  -3.082 5.554   -1.082 -0.515 C14  A1H6E 27 
A1H6E S17  S2  S  0 1 Y N N N N N 46.267 4.204  -7.081 7.877   1.794  1.273  S17  A1H6E 28 
A1H6E CL19 CL2 CL 0 0 N N N N N N 44.942 5.745  -9.236 9.656   3.914  0.009  CL19 A1H6E 29 
A1H6E N20  N3  N  0 1 Y N N N N N 44.823 6.305  -6.657 8.150   2.050  -1.179 N20  A1H6E 30 
A1H6E O24  O1  O  0 1 N N N N N N 48.242 3.520  -1.922 4.775   -2.850 1.160  O24  A1H6E 31 
A1H6E O25  O2  O  0 1 N N N N N N 46.950 5.159  -0.602 4.483   -3.272 -1.286 O25  A1H6E 32 
A1H6E C27  C24 C  0 1 N N N N N N 45.544 0.577  -0.860 0.768   -2.435 -1.011 C27  A1H6E 33 
A1H6E C33  C25 C  0 1 Y N N N N N 36.088 -6.210 -0.810 -9.713  2.378  0.508  C33  A1H6E 34 
A1H6E C34  C26 C  0 1 Y N N N N N 34.938 -6.932 -1.082 -10.933 2.828  0.045  C34  A1H6E 35 
A1H6E C36  C27 C  0 1 Y N N N N N 33.625 -5.263 0.003  -10.676 1.512  -1.943 C36  A1H6E 36 
A1H6E C37  C28 C  0 1 Y N N N N N 34.770 -4.536 0.278  -9.455  1.055  -1.490 C37  A1H6E 37 
A1H6E H1   H1  H  0 1 N N N N N N 39.005 -2.563 2.530  -5.926  -1.872 0.699  H1   A1H6E 38 
A1H6E H2   H2  H  0 1 N N N N N N 41.603 -2.452 1.035  -3.496  0.275  2.416  H2   A1H6E 39 
A1H6E H3   H3  H  0 1 N N N N N N 40.593 -1.013 1.401  -3.990  -1.401 2.078  H3   A1H6E 40 
A1H6E H4   H4  H  0 1 N N N N N N 42.613 1.385  -2.079 -0.738  -0.242 -0.928 H4   A1H6E 41 
A1H6E H5   H5  H  0 1 N N N N N N 43.337 -0.250 -2.257 0.163   0.317  0.547  H5   A1H6E 42 
A1H6E H6   H6  H  0 1 N N N N N N 44.556 4.318  -0.382 2.211   -0.211 1.119  H6   A1H6E 43 
A1H6E H7   H7  H  0 1 N N N N N N 44.032 3.331  -1.789 3.097   -1.484 1.995  H7   A1H6E 44 
A1H6E H8   H8  H  0 1 N N N N N N 47.243 3.313  -4.326 5.895   -0.612 1.538  H8   A1H6E 45 
A1H6E H9   H9  H  0 1 N N N N N N 44.389 7.364  -4.148 6.917   0.491  -3.162 H9   A1H6E 46 
A1H6E H10  H10 H  0 1 N N N N N N 45.323 6.413  -2.070 5.399   -1.335 -2.633 H10  A1H6E 47 
A1H6E H11  H11 H  0 1 N N N N N N 45.542 1.661  -2.719 1.894   -0.669 -1.533 H11  A1H6E 48 
A1H6E H12  H12 H  0 1 N N N N N N 47.166 1.429  -1.989 2.607   -2.196 -2.116 H12  A1H6E 49 
A1H6E H13  H13 H  0 1 N N N N N N 43.899 -1.208 0.326  -1.350  -3.111 1.320  H13  A1H6E 50 
A1H6E H14  H14 H  0 1 N N N N N N 43.396 0.059  1.496  -1.810  -2.668 -0.380 H14  A1H6E 51 
A1H6E H15  H15 H  0 1 N N N N N N 39.822 -2.872 -1.639 -4.742  2.145  1.509  H15  A1H6E 52 
A1H6E H16  H16 H  0 1 N N N N N N 37.819 -4.247 -1.939 -6.915  2.961  0.696  H16  A1H6E 53 
A1H6E H17  H17 H  0 1 N N N N N N 32.813 -7.026 -0.889 -12.371 2.748  -1.534 H17  A1H6E 54 
A1H6E H18  H18 H  0 1 N N N N N N 40.479 -0.822 -1.112 -2.842  0.438  0.081  H18  A1H6E 55 
A1H6E H20  H20 H  0 1 N N N N N N 41.628 0.864  0.070  -1.438  -0.771 2.049  H20  A1H6E 56 
A1H6E H21  H21 H  0 1 N N N N N N 44.514 2.340  1.062  1.261   -3.058 1.681  H21  A1H6E 57 
A1H6E H22  H22 H  0 1 N N N N N N 42.923 2.546  0.254  0.588   -1.552 2.351  H22  A1H6E 58 
A1H6E H23  H23 H  0 1 N N N N N N 45.582 -0.393 -1.377 0.086   -2.277 -1.846 H23  A1H6E 59 
A1H6E H24  H24 H  0 1 N N N N N N 46.156 0.530  0.053  0.954   -3.502 -0.888 H24  A1H6E 60 
A1H6E H25  H25 H  0 1 N N N N N N 37.046 -6.590 -1.132 -9.338  2.718  1.462  H25  A1H6E 61 
A1H6E H26  H26 H  0 1 N N N N N N 35.005 -7.869 -1.615 -11.513 3.520  0.638  H26  A1H6E 62 
A1H6E H27  H27 H  0 1 N N N N N N 32.662 -4.891 0.322  -11.056 1.179  -2.898 H27  A1H6E 63 
A1H6E H28  H28 H  0 1 N N N N N N 34.693 -3.600 0.812  -8.879  0.367  -2.090 H28  A1H6E 64 
# 
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 
A1H6E CL19 C18 SING N N 1  
A1H6E C18  S17 SING Y N 2  
A1H6E C18  N20 DOUB Y N 3  
A1H6E S17  C16 SING Y N 4  
A1H6E N20  C21 SING Y N 5  
A1H6E C16  C21 DOUB Y N 6  
A1H6E C16  C15 SING Y N 7  
A1H6E C21  C22 SING Y N 8  
A1H6E C15  C14 DOUB Y N 9  
A1H6E C22  C23 DOUB Y N 10 
A1H6E C14  C23 SING Y N 11 
A1H6E C14  S13 SING N N 12 
A1H6E O24  S13 DOUB N N 13 
A1H6E C26  N12 SING N N 14 
A1H6E C26  C27 SING N N 15 
A1H6E S13  N12 SING N N 16 
A1H6E S13  O25 DOUB N N 17 
A1H6E C8   C9  SING N N 18 
A1H6E C8   C7  SING N N 19 
A1H6E N12  C11 SING N N 20 
A1H6E C34  C33 DOUB Y N 21 
A1H6E C34  C35 SING Y N 22 
A1H6E C30  C29 DOUB Y N 23 
A1H6E C30  C31 SING Y N 24 
A1H6E C27  C9  SING N N 25 
A1H6E C11  C10 SING N N 26 
A1H6E C33  C32 SING Y N 27 
A1H6E C29  C4  SING Y N 28 
A1H6E C35  C36 DOUB Y N 29 
A1H6E N6   C7  SING N N 30 
A1H6E N6   C5  SING N N 31 
A1H6E C9   C10 SING N N 32 
A1H6E C9   C28 SING N N 33 
A1H6E C7   C28 SING N N 34 
A1H6E C32  C31 SING N N 35 
A1H6E C32  C37 DOUB Y N 36 
A1H6E C36  C37 SING Y N 37 
A1H6E C31  C2  DOUB Y N 38 
A1H6E C4   C5  SING N N 39 
A1H6E C4   C3  DOUB Y N 40 
A1H6E C2   C3  SING Y N 41 
A1H6E C2   CL1 SING N N 42 
A1H6E C3   H1  SING N N 43 
A1H6E C5   H2  SING N N 44 
A1H6E C5   H3  SING N N 45 
A1H6E C8   H4  SING N N 46 
A1H6E C8   H5  SING N N 47 
A1H6E C11  H6  SING N N 48 
A1H6E C11  H7  SING N N 49 
A1H6E C15  H8  SING N N 50 
A1H6E C22  H9  SING N N 51 
A1H6E C23  H10 SING N N 52 
A1H6E C26  H11 SING N N 53 
A1H6E C26  H12 SING N N 54 
A1H6E C28  H13 SING N N 55 
A1H6E C28  H14 SING N N 56 
A1H6E C29  H15 SING N N 57 
A1H6E C30  H16 SING N N 58 
A1H6E C35  H17 SING N N 59 
A1H6E N6   H18 SING N N 60 
A1H6E C7   H20 SING N N 61 
A1H6E C10  H21 SING N N 62 
A1H6E C10  H22 SING N N 63 
A1H6E C27  H23 SING N N 64 
A1H6E C27  H24 SING N N 65 
A1H6E C33  H25 SING N N 66 
A1H6E C34  H26 SING N N 67 
A1H6E C36  H27 SING N N 68 
A1H6E C37  H28 SING N N 69 
# 
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 
A1H6E InChI            InChI                1.06  "InChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2" 
A1H6E InChIKey         InChI                1.06  VURJSCMKSUQVTA-UHFFFAOYSA-N                                                                                                                                                         
A1H6E SMILES_CANONICAL CACTVS               3.385 "Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6"                                                                                                             
A1H6E SMILES           CACTVS               3.385 "Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6"                                                                                                             
A1H6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O)c5ccc6c(c5)sc(n6)Cl"                                                                                                             
A1H6E SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O)c5ccc6c(c5)sc(n6)Cl"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H6E 
_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        "7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6E "Create component" 2024-03-20 PDBE 
A1H6E "Initial release"  2024-05-01 RCSB 
# 
