data_A1H6G
# 
_chem_comp.id                                    A1H6G 
_chem_comp.name                                  "~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H30 Cl N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        552.150 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6G 
_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        9EPY 
_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 
A1H6G C2  C1  C  0 1 Y N N N N N 3.513  37.754 32.415 5.056  0.741  0.956  C2  A1H6G 1  
A1H6G C3  C2  C  0 1 Y N N N N N 2.570  38.760 32.522 4.086  0.007  1.611  C3  A1H6G 2  
A1H6G C4  C3  C  0 1 Y N N N N N 2.139  39.442 31.392 4.029  -1.366 1.452  C4  A1H6G 3  
A1H6G C5  C4  C  0 1 N N N N N N 1.067  40.495 31.492 2.969  -2.161 2.170  C5  A1H6G 4  
A1H6G C7  C5  C  0 1 N N N N N N 0.290  42.642 30.205 0.716  -3.030 1.990  C7  A1H6G 5  
A1H6G C8  C6  C  0 1 N N N N N N -0.402 43.168 31.426 -0.275 -3.689 1.016  C8  A1H6G 6  
A1H6G C9  C7  C  0 1 N N N N N N -1.383 43.838 30.437 -1.096 -2.396 1.104  C9  A1H6G 7  
A1H6G C10 C8  C  0 1 N N N N N N -0.999 45.265 30.011 -2.604 -2.635 1.163  C10 A1H6G 8  
A1H6G C11 C9  C  0 1 N N N N N N -1.985 45.831 29.006 -3.097 -3.070 -0.222 C11 A1H6G 9  
A1H6G C14 C10 C  0 1 Y N N N N N -5.161 46.079 27.535 -4.244 0.137  -1.397 C14 A1H6G 10 
A1H6G C15 C11 C  0 1 Y N N N N N -4.550 46.322 26.308 -5.337 0.108  -0.560 C15 A1H6G 11 
A1H6G C16 C12 C  0 1 Y N N N N N -5.106 45.752 25.172 -5.746 1.270  0.091  C16 A1H6G 12 
A1H6G C18 C13 C  0 1 Y N N N N N -5.948 44.894 23.043 -6.615 3.224  1.325  C18 A1H6G 13 
A1H6G C19 C14 C  0 1 N N N N N N -6.197 44.618 21.609 -7.331 4.245  2.172  C19 A1H6G 14 
A1H6G C21 C15 C  0 1 Y N N N N N -6.252 44.955 25.239 -5.050 2.469  -0.103 C21 A1H6G 15 
A1H6G C22 C16 C  0 1 Y N N N N N -6.846 44.723 26.482 -3.935 2.468  -0.966 C22 A1H6G 16 
A1H6G C23 C17 C  0 1 Y N N N N N -6.301 45.284 27.631 -3.550 1.322  -1.593 C23 A1H6G 17 
A1H6G CL1 CL1 CL 0 0 N N N N N N 4.118  37.047 33.879 5.126  2.464  1.155  CL1 A1H6G 18 
A1H6G N6  N1  N  0 1 N N N N N N 0.983  41.308 30.239 1.773  -2.260 1.322  N6  A1H6G 19 
A1H6G N12 N2  N  0 1 N N N N N N -3.343 45.801 29.583 -2.638 -2.091 -1.216 N12 A1H6G 20 
A1H6G S13 S1  S  0 1 N N N N N N -4.492 46.819 28.986 -3.722 -1.335 -2.214 S13 A1H6G 21 
A1H6G S17 S2  S  0 1 Y N N N N N -4.600 45.896 23.516 -7.071 1.584  1.206  S17 A1H6G 22 
A1H6G N20 N3  N  0 1 Y N N N N N -6.711 44.477 24.004 -5.589 3.480  0.604  N20 A1H6G 23 
A1H6G O24 O1  O  0 1 N N N N N N -5.537 46.869 29.961 -4.862 -2.181 -2.283 O24 A1H6G 24 
A1H6G O25 O2  O  0 1 N N N N N N -3.821 48.022 28.602 -2.991 -0.920 -3.360 O25 A1H6G 25 
A1H6G C26 C18 C  0 1 N N N N N N -3.773 44.425 29.890 -1.203 -1.792 -1.313 C26 A1H6G 26 
A1H6G C27 C19 C  0 1 N N N N N N -2.843 43.818 30.921 -0.698 -1.349 0.065  C27 A1H6G 27 
A1H6G C28 C20 C  0 1 N N N N N N -1.018 42.739 29.421 -0.459 -2.167 2.480  C28 A1H6G 28 
A1H6G C29 C21 C  0 1 Y N N N N N 2.679  39.082 30.164 4.942  -2.012 0.638  C29 A1H6G 29 
A1H6G C30 C22 C  0 1 Y N N N N N 3.618  38.072 30.059 5.916  -1.289 -0.021 C30 A1H6G 30 
A1H6G C31 C23 C  0 1 Y N N N N N 4.048  37.376 31.184 5.982  0.094  0.138  C31 A1H6G 31 
A1H6G C32 C24 C  0 1 Y N N N N N 4.880  36.161 30.969 7.027  0.876  -0.568 C32 A1H6G 32 
A1H6G C33 C25 C  0 1 Y N N N N N 4.377  34.894 31.267 6.676  2.006  -1.303 C33 A1H6G 33 
A1H6G C34 C26 C  0 1 Y N N N N N 5.117  33.756 30.988 7.652  2.730  -1.958 C34 A1H6G 34 
A1H6G C35 C27 C  0 1 Y N N N N N 6.367  33.861 30.411 8.976  2.335  -1.885 C35 A1H6G 35 
A1H6G C36 C28 C  0 1 Y N N N N N 6.879  35.107 30.110 9.329  1.213  -1.157 C36 A1H6G 36 
A1H6G C37 C29 C  0 1 Y N N N N N 6.145  36.250 30.386 8.362  0.485  -0.493 C37 A1H6G 37 
A1H6G H1  H1  H  0 1 N N N N N N 2.166  39.017 33.490 3.371  0.506  2.248  H1  A1H6G 38 
A1H6G H2  H2  H  0 1 N N N N N N 1.297  41.161 32.336 3.347  -3.161 2.383  H2  A1H6G 39 
A1H6G H3  H3  H  0 1 N N N N N N 0.098  40.004 31.666 2.711  -1.663 3.104  H3  A1H6G 40 
A1H6G H4  H4  H  0 1 N N N N N N 0.989  43.403 29.827 1.104  -3.712 2.746  H4  A1H6G 41 
A1H6G H5  H5  H  0 1 N N N N N N -0.847 42.400 32.076 0.142  -3.874 0.026  H5  A1H6G 42 
A1H6G H6  H6  H  0 1 N N N N N N 0.193  43.864 32.035 -0.783 -4.560 1.431  H6  A1H6G 43 
A1H6G H7  H7  H  0 1 N N N N N N 0.002  45.245 29.556 -2.821 -3.418 1.889  H7  A1H6G 44 
A1H6G H8  H8  H  0 1 N N N N N N -0.985 45.912 30.901 -3.108 -1.715 1.458  H8  A1H6G 45 
A1H6G H9  H9  H  0 1 N N N N N N -1.963 45.225 28.088 -2.692 -4.053 -0.463 H9  A1H6G 46 
A1H6G H10 H10 H  0 1 N N N N N N -1.710 46.869 28.767 -4.186 -3.111 -0.226 H10 A1H6G 47 
A1H6G H11 H11 H  0 1 N N N N N N -3.666 46.939 26.242 -5.877 -0.815 -0.408 H11 A1H6G 48 
A1H6G H12 H12 H  0 1 N N N N N N -5.435 45.125 21.000 -6.891 4.263  3.169  H12 A1H6G 49 
A1H6G H13 H13 H  0 1 N N N N N N -6.147 43.534 21.430 -7.235 5.229  1.714  H13 A1H6G 50 
A1H6G H14 H14 H  0 1 N N N N N N -7.195 44.990 21.332 -8.386 3.980  2.245  H14 A1H6G 51 
A1H6G H15 H15 H  0 1 N N N N N N -7.730 44.107 26.550 -3.384 3.382  -1.131 H15 A1H6G 52 
A1H6G H16 H16 H  0 1 N N N N N N -6.759 45.105 28.593 -2.691 1.335  -2.248 H16 A1H6G 53 
A1H6G H17 H17 H  0 1 N N N N N N 0.521  40.734 29.563 1.999  -2.659 0.423  H17 A1H6G 54 
A1H6G H19 H19 H  0 1 N N N N N N -4.798 44.442 30.288 -0.664 -2.685 -1.630 H19 A1H6G 55 
A1H6G H20 H20 H  0 1 N N N N N N -3.746 43.820 28.972 -1.044 -0.991 -2.035 H20 A1H6G 56 
A1H6G H21 H21 H  0 1 N N N N N N -2.919 44.394 31.855 -1.143 -0.389 0.326  H21 A1H6G 57 
A1H6G H22 H22 H  0 1 N N N N N N -3.145 42.777 31.107 0.388  -1.254 0.042  H22 A1H6G 58 
A1H6G H23 H23 H  0 1 N N N N N N -0.916 43.078 28.380 -1.018 -2.615 3.301  H23 A1H6G 59 
A1H6G H24 H24 H  0 1 N N N N N N -1.652 41.841 29.454 -0.189 -1.127 2.669  H24 A1H6G 60 
A1H6G H25 H25 H  0 1 N N N N N N 2.359  39.601 29.273 4.893  -3.084 0.518  H25 A1H6G 61 
A1H6G H26 H26 H  0 1 N N N N N N 4.023  37.820 29.090 6.628  -1.795 -0.657 H26 A1H6G 62 
A1H6G H27 H27 H  0 1 N N N N N N 3.401  34.799 31.720 5.643  2.316  -1.360 H27 A1H6G 63 
A1H6G H28 H28 H  0 1 N N N N N N 4.714  32.782 31.223 7.382  3.606  -2.528 H28 A1H6G 64 
A1H6G H29 H29 H  0 1 N N N N N N 6.942  32.972 30.196 9.736  2.904  -2.399 H29 A1H6G 65 
A1H6G H30 H30 H  0 1 N N N N N N 7.856  35.192 29.657 10.364 0.911  -1.101 H30 A1H6G 66 
A1H6G H31 H31 H  0 1 N N N N N N 6.556  37.220 30.147 8.639  -0.390 0.075  H31 A1H6G 67 
# 
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 
A1H6G C19 C18 SING N N 1  
A1H6G C18 S17 SING Y N 2  
A1H6G C18 N20 DOUB Y N 3  
A1H6G S17 C16 SING Y N 4  
A1H6G N20 C21 SING Y N 5  
A1H6G C16 C21 DOUB Y N 6  
A1H6G C16 C15 SING Y N 7  
A1H6G C21 C22 SING Y N 8  
A1H6G C15 C14 DOUB Y N 9  
A1H6G C22 C23 DOUB Y N 10 
A1H6G C14 C23 SING Y N 11 
A1H6G C14 S13 SING N N 12 
A1H6G O25 S13 DOUB N N 13 
A1H6G S13 N12 SING N N 14 
A1H6G S13 O24 DOUB N N 15 
A1H6G C11 N12 SING N N 16 
A1H6G C11 C10 SING N N 17 
A1H6G C28 C7  SING N N 18 
A1H6G C28 C9  SING N N 19 
A1H6G N12 C26 SING N N 20 
A1H6G C26 C27 SING N N 21 
A1H6G C10 C9  SING N N 22 
A1H6G C30 C29 DOUB Y N 23 
A1H6G C30 C31 SING Y N 24 
A1H6G C36 C37 DOUB Y N 25 
A1H6G C36 C35 SING Y N 26 
A1H6G C29 C4  SING Y N 27 
A1H6G C7  N6  SING N N 28 
A1H6G C7  C8  SING N N 29 
A1H6G N6  C5  SING N N 30 
A1H6G C37 C32 SING Y N 31 
A1H6G C35 C34 DOUB Y N 32 
A1H6G C9  C27 SING N N 33 
A1H6G C9  C8  SING N N 34 
A1H6G C32 C31 SING N N 35 
A1H6G C32 C33 DOUB Y N 36 
A1H6G C34 C33 SING Y N 37 
A1H6G C31 C2  DOUB Y N 38 
A1H6G C4  C5  SING N N 39 
A1H6G C4  C3  DOUB Y N 40 
A1H6G C2  C3  SING Y N 41 
A1H6G C2  CL1 SING N N 42 
A1H6G C3  H1  SING N N 43 
A1H6G C5  H2  SING N N 44 
A1H6G C5  H3  SING N N 45 
A1H6G C7  H4  SING N N 46 
A1H6G C8  H5  SING N N 47 
A1H6G C8  H6  SING N N 48 
A1H6G C10 H7  SING N N 49 
A1H6G C10 H8  SING N N 50 
A1H6G C11 H9  SING N N 51 
A1H6G C11 H10 SING N N 52 
A1H6G C15 H11 SING N N 53 
A1H6G C19 H12 SING N N 54 
A1H6G C19 H13 SING N N 55 
A1H6G C19 H14 SING N N 56 
A1H6G C22 H15 SING N N 57 
A1H6G C23 H16 SING N N 58 
A1H6G N6  H17 SING N N 59 
A1H6G C26 H19 SING N N 60 
A1H6G C26 H20 SING N N 61 
A1H6G C27 H21 SING N N 62 
A1H6G C27 H22 SING N N 63 
A1H6G C28 H23 SING N N 64 
A1H6G C28 H24 SING N N 65 
A1H6G C29 H25 SING N N 66 
A1H6G C30 H26 SING N N 67 
A1H6G C33 H27 SING N N 68 
A1H6G C34 H28 SING N N 69 
A1H6G C35 H29 SING N N 70 
A1H6G C36 H30 SING N N 71 
A1H6G C37 H31 SING N N 72 
# 
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 
A1H6G InChI            InChI                1.06  "InChI=1S/C29H30ClN3O2S2/c1-20-32-27-10-8-24(16-28(27)36-20)37(34,35)33-13-11-29(12-14-33)17-23(18-29)31-19-21-7-9-25(26(30)15-21)22-5-3-2-4-6-22/h2-10,15-16,23,31H,11-14,17-19H2,1H3" 
A1H6G InChIKey         InChI                1.06  KGQFEPCEZKSRQT-UHFFFAOYSA-N                                                                                                                                                             
A1H6G SMILES_CANONICAL CACTVS               3.385 "Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6"                                                                                                                  
A1H6G SMILES           CACTVS               3.385 "Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6"                                                                                                                  
A1H6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6"                                                                                                                    
A1H6G SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H6G 
_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        "~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-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 
A1H6G "Create component" 2024-03-20 PDBE 
A1H6G "Initial release"  2024-05-01 RCSB 
# 
