data_A1H6D
# 
_chem_comp.id                                    A1H6D 
_chem_comp.name                                  "~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 Cl N3 O2 S" 
_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                        480.022 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6D 
_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        9EQ0 
_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 
A1H6D C1  C1  C  0 1 Y N N N N N 3.632  37.578 35.246 -4.833  -1.371 0.521  C1  A1H6D 1  
A1H6D O1  O1  O  0 1 N N N N N N -2.572 46.772 30.732 6.845   -2.160 0.212  O1  A1H6D 2  
A1H6D C7  C2  C  0 1 N N N N N N -1.452 43.804 32.764 3.174   -1.076 -0.019 C7  A1H6D 3  
A1H6D C8  C3  C  0 1 Y N N N N N -4.104 44.630 30.587 6.171   -0.018 -1.012 C8  A1H6D 4  
A1H6D C9  C4  C  0 1 Y N N N N N -4.988 43.886 31.322 6.060   0.387  -2.308 C9  A1H6D 5  
A1H6D C10 C5  C  0 1 Y N N N N N -5.939 43.099 30.690 6.384   1.689  -2.683 C10 A1H6D 6  
A1H6D C11 C6  C  0 1 Y N N N N N -6.009 43.042 29.329 6.820   2.598  -1.767 C11 A1H6D 7  
A1H6D C12 C7  C  0 1 Y N N N N N -5.113 43.791 28.528 6.947   2.217  -0.422 C12 A1H6D 8  
A1H6D C13 C8  C  0 1 Y N N N N N -4.134 44.614 29.156 6.612   0.891  -0.040 C13 A1H6D 9  
A1H6D C19 C9  C  0 1 Y N N N N N 4.573  35.892 33.767 -6.450  0.401  0.384  C19 A1H6D 10 
A1H6D C20 C10 C  0 1 Y N N N N N 5.470  34.740 33.471 -7.729  0.936  -0.144 C20 A1H6D 11 
A1H6D C21 C11 C  0 1 Y N N N N N 6.846  34.917 33.335 -8.664  1.497  0.724  C21 A1H6D 12 
A1H6D C23 C12 C  0 1 Y N N N N N 7.172  32.552 33.075 -10.116 1.936  -1.129 C23 A1H6D 13 
A1H6D C24 C13 C  0 1 Y N N N N N 5.810  32.360 33.205 -9.189  1.385  -1.996 C24 A1H6D 14 
A1H6D C2  C14 C  0 1 Y N N N N N 2.766  38.004 34.250 -4.056  -0.593 1.360  C2  A1H6D 15 
A1H6D C3  C15 C  0 1 N N N N N N 1.738  39.068 34.540 -2.753  -1.133 1.891  C3  A1H6D 16 
A1H6D C4  C16 C  0 1 N N N N N N 0.726  40.608 32.945 -0.378  -1.299 1.451  C4  A1H6D 17 
A1H6D C5  C17 C  0 1 N N N N N N 0.025  41.850 33.439 0.727   -0.921 0.463  C5  A1H6D 18 
A1H6D C6  C18 C  0 1 N N N N N N -0.880 42.461 32.367 2.069   -1.454 0.970  C6  A1H6D 19 
A1H6D S   S1  S  0 1 N N N N N N -2.936 45.613 31.488 5.756   -1.669 -0.559 S   A1H6D 20 
A1H6D O   O2  O  0 1 N N N N N N -3.475 45.788 32.800 5.293   -2.306 -1.742 O   A1H6D 21 
A1H6D C14 C19 C  0 1 Y N N N N N -3.289 45.381 28.318 6.748   0.535  1.314  C14 A1H6D 22 
A1H6D C15 C20 C  0 1 Y N N N N N -3.444 45.307 26.969 7.192   1.474  2.195  C15 A1H6D 23 
A1H6D N2  N1  N  0 1 Y N N N N N -4.350 44.528 26.352 7.498   2.706  1.811  N2  A1H6D 24 
A1H6D C16 C21 C  0 1 Y N N N N N -5.153 43.794 27.114 7.386   3.111  0.568  C16 A1H6D 25 
A1H6D N1  N2  N  0 1 N N N N N N -1.606 44.709 31.623 4.458   -1.586 0.466  N1  A1H6D 26 
A1H6D N   N3  N  0 1 N N N N N N 1.916  40.269 33.727 -1.666  -0.788 0.965  N   A1H6D 27 
A1H6D C17 C22 C  0 1 Y N N N N N 2.821  37.375 33.014 -4.469  0.680  1.712  C17 A1H6D 28 
A1H6D C18 C23 C  0 1 Y N N N N N 3.716  36.347 32.767 -5.661  1.180  1.229  C18 A1H6D 29 
A1H6D C   C24 C  0 1 Y N N N N N 4.498  36.527 35.016 -6.026  -0.878 0.026  C   A1H6D 30 
A1H6D CL  CL1 CL 0 0 N N N N N N 5.413  35.934 36.369 -7.001  -1.855 -1.026 CL  A1H6D 31 
A1H6D C25 C25 C  0 1 Y N N N N N 4.962  33.443 33.388 -7.998  0.885  -1.510 C25 A1H6D 32 
A1H6D C22 C26 C  0 1 Y N N N N N 7.688  33.831 33.137 -9.852  1.994  0.228  C22 A1H6D 33 
A1H6D H1  H1  H  0 1 N N N N N N 3.629  38.071 36.207 -4.506  -2.363 0.249  H1  A1H6D 34 
A1H6D H2  H2  H  0 1 N N N N N N -0.778 44.272 33.496 2.954   -1.512 -0.993 H2  A1H6D 35 
A1H6D H3  H3  H  0 1 N N N N N N -2.439 43.645 33.223 3.224   0.009  -0.109 H3  A1H6D 36 
A1H6D H4  H4  H  0 1 N N N N N N -4.944 43.912 32.401 5.716   -0.312 -3.056 H4  A1H6D 37 
A1H6D H5  H5  H  0 1 N N N N N N -6.634 42.523 31.284 6.287   1.983  -3.718 H5  A1H6D 38 
A1H6D H6  H6  H  0 1 N N N N N N -6.755 42.420 28.858 7.068   3.603  -2.073 H6  A1H6D 39 
A1H6D H7  H7  H  0 1 N N N N N N 7.263  35.912 33.384 -8.459  1.542  1.784  H7  A1H6D 40 
A1H6D H8  H8  H  0 1 N N N N N N 7.828  31.707 32.926 -11.047 2.326  -1.513 H8  A1H6D 41 
A1H6D H9  H9  H  0 1 N N N N N N 5.403  31.361 33.164 -9.400  1.342  -3.054 H9  A1H6D 42 
A1H6D H10 H10 H  0 1 N N N N N N 1.813  39.348 35.601 -2.550  -0.695 2.868  H10 A1H6D 43 
A1H6D H11 H11 H  0 1 N N N N N N 0.739  38.654 34.340 -2.820  -2.217 1.984  H11 A1H6D 44 
A1H6D H12 H12 H  0 1 N N N N N N 0.022  39.765 32.997 -0.429  -2.384 1.542  H12 A1H6D 45 
A1H6D H13 H13 H  0 1 N N N N N N 1.029  40.769 31.900 -0.159  -0.863 2.426  H13 A1H6D 46 
A1H6D H14 H14 H  0 1 N N N N N N 0.782  42.593 33.731 0.508   -1.357 -0.512 H14 A1H6D 47 
A1H6D H15 H15 H  0 1 N N N N N N -0.588 41.588 34.314 0.778   0.164  0.372  H15 A1H6D 48 
A1H6D H16 H16 H  0 1 N N N N N N -1.713 41.769 32.177 2.018   -2.539 1.060  H16 A1H6D 49 
A1H6D H17 H17 H  0 1 N N N N N N -0.293 42.590 31.446 2.288   -1.018 1.944  H17 A1H6D 50 
A1H6D H18 H18 H  0 1 N N N N N N -2.529 46.018 28.746 6.504   -0.462 1.649  H18 A1H6D 51 
A1H6D H19 H19 H  0 1 N N N N N N -2.797 45.914 26.353 7.299   1.207  3.236  H19 A1H6D 52 
A1H6D H20 H20 H  0 1 N N N N N N -5.880 43.162 26.625 7.648   4.125  0.303  H20 A1H6D 53 
A1H6D H21 H21 H  0 1 N N N N N N -1.554 44.146 30.798 4.549   -1.874 1.388  H21 A1H6D 54 
A1H6D H22 H22 H  0 1 N N N N N N 2.679  40.119 33.098 -1.625  0.209  0.811  H22 A1H6D 55 
A1H6D H24 H24 H  0 1 N N N N N N 2.152  37.694 32.228 -3.858  1.283  2.367  H24 A1H6D 56 
A1H6D H25 H25 H  0 1 N N N N N N 3.750  35.893 31.788 -5.983  2.173  1.505  H25 A1H6D 57 
A1H6D H26 H26 H  0 1 N N N N N N 3.897  33.280 33.467 -7.275  0.456  -2.188 H26 A1H6D 58 
A1H6D H27 H27 H  0 1 N N N N N N 8.751  33.987 33.031 -10.579 2.424  0.900  H27 A1H6D 59 
# 
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 
A1H6D N2  C15 SING Y N 1  
A1H6D N2  C16 DOUB Y N 2  
A1H6D C15 C14 DOUB Y N 3  
A1H6D C16 C12 SING Y N 4  
A1H6D C14 C13 SING Y N 5  
A1H6D C12 C13 SING Y N 6  
A1H6D C12 C11 DOUB Y N 7  
A1H6D C13 C8  DOUB Y N 8  
A1H6D C11 C10 SING Y N 9  
A1H6D C8  C9  SING Y N 10 
A1H6D C8  S   SING N N 11 
A1H6D C10 C9  DOUB Y N 12 
A1H6D O1  S   DOUB N N 13 
A1H6D S   N1  SING N N 14 
A1H6D S   O   DOUB N N 15 
A1H6D N1  C7  SING N N 16 
A1H6D C6  C7  SING N N 17 
A1H6D C6  C5  SING N N 18 
A1H6D C18 C17 DOUB Y N 19 
A1H6D C18 C19 SING Y N 20 
A1H6D C4  C5  SING N N 21 
A1H6D C4  N   SING N N 22 
A1H6D C17 C2  SING Y N 23 
A1H6D C23 C22 DOUB Y N 24 
A1H6D C23 C24 SING Y N 25 
A1H6D C22 C21 SING Y N 26 
A1H6D C24 C25 DOUB Y N 27 
A1H6D C21 C20 DOUB Y N 28 
A1H6D C25 C20 SING Y N 29 
A1H6D C20 C19 SING N N 30 
A1H6D N   C3  SING N N 31 
A1H6D C19 C   DOUB Y N 32 
A1H6D C2  C3  SING N N 33 
A1H6D C2  C1  DOUB Y N 34 
A1H6D C   C1  SING Y N 35 
A1H6D C   CL  SING N N 36 
A1H6D C1  H1  SING N N 37 
A1H6D C7  H2  SING N N 38 
A1H6D C7  H3  SING N N 39 
A1H6D C9  H4  SING N N 40 
A1H6D C10 H5  SING N N 41 
A1H6D C11 H6  SING N N 42 
A1H6D C21 H7  SING N N 43 
A1H6D C23 H8  SING N N 44 
A1H6D C24 H9  SING N N 45 
A1H6D C3  H10 SING N N 46 
A1H6D C3  H11 SING N N 47 
A1H6D C4  H12 SING N N 48 
A1H6D C4  H13 SING N N 49 
A1H6D C5  H14 SING N N 50 
A1H6D C5  H15 SING N N 51 
A1H6D C6  H16 SING N N 52 
A1H6D C6  H17 SING N N 53 
A1H6D C14 H18 SING N N 54 
A1H6D C15 H19 SING N N 55 
A1H6D C16 H20 SING N N 56 
A1H6D N1  H21 SING N N 57 
A1H6D N   H22 SING N N 58 
A1H6D C17 H24 SING N N 59 
A1H6D C18 H25 SING N N 60 
A1H6D C25 H26 SING N N 61 
A1H6D C22 H27 SING N N 62 
# 
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 
A1H6D InChI            InChI                1.06  "InChI=1S/C26H26ClN3O2S/c27-25-17-20(11-12-23(25)21-7-2-1-3-8-21)18-28-14-4-5-15-30-33(31,32)26-10-6-9-22-19-29-16-13-24(22)26/h1-3,6-13,16-17,19,28,30H,4-5,14-15,18H2" 
A1H6D InChIKey         InChI                1.06  DYSFDQWRJKODKB-UHFFFAOYSA-N                                                                                                                                              
A1H6D SMILES_CANONICAL CACTVS               3.385 "Clc1cc(CNCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4"                                                                                                                   
A1H6D SMILES           CACTVS               3.385 "Clc1cc(CNCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4"                                                                                                                   
A1H6D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3cccc4c3ccnc4"                                                                                                                   
A1H6D SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3cccc4c3ccnc4"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1H6D 
_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}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6D "Create component" 2024-03-20 PDBE 
A1H6D "Initial release"  2024-05-01 RCSB 
# 
