data_A1H6F
# 
_chem_comp.id                                    A1H6F 
_chem_comp.name                                  "~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 Cl N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SCH66336 
_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                        534.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6F 
_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        9EPW 
_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 
A1H6F C4  C1  C  0 1 Y N N N N N -10.833 3.763  19.127 -4.877  0.304  1.135  C4  A1H6F 1  
A1H6F C9  C2  C  0 1 N N N N N N -16.329 0.678  18.402 1.204   0.428  -0.056 C9  A1H6F 2  
A1H6F N12 N1  N  0 1 N N N N N N -18.036 -1.659 18.144 3.824   -0.616 -0.262 N12 A1H6F 3  
A1H6F C17 C3  C  0 1 Y N N N N N -16.759 -5.857 17.085 8.218   -1.770 1.641  C17 A1H6F 4  
A1H6F C19 C4  C  0 1 Y N N N N N -17.606 -5.072 14.971 8.225   0.440  0.729  C19 A1H6F 5  
A1H6F C20 C5  C  0 1 Y N N N N N -18.402 -4.110 15.640 7.062   0.133  -0.020 C20 A1H6F 6  
A1H6F C22 C6  C  0 1 Y N N N N N -19.132 -3.221 13.647 7.040   2.259  -0.918 C22 A1H6F 7  
A1H6F C25 C7  C  0 1 Y N N N N N -17.621 -5.045 13.560 8.785   1.727  0.624  C25 A1H6F 8  
A1H6F C28 C8  C  0 1 N N N N N N -16.240 -0.493 19.371 2.081   0.766  -1.263 C28 A1H6F 9  
A1H6F C29 C9  C  0 1 Y N N N N N -10.001 3.197  18.174 -5.515  1.531  1.152  C29 A1H6F 10 
A1H6F C30 C10 C  0 1 Y N N N N N -8.939  3.905  17.640 -6.833  1.632  0.755  C30 A1H6F 11 
A1H6F C33 C11 C  0 1 Y N N N N N -6.289  5.739  18.600 -9.346  0.040  -1.302 C33 A1H6F 12 
A1H6F C35 C12 C  0 1 Y N N N N N -4.895  6.979  17.097 -11.581 0.796  -0.893 C35 A1H6F 13 
A1H6F CL1 CL1 CL 0 0 N N N N N N -9.201  7.380  19.537 -7.724  -2.162 -0.196 CL1 A1H6F 14 
A1H6F C2  C13 C  0 1 Y N N N N N -9.510  5.764  18.998 -6.875  -0.740 0.325  C2  A1H6F 15 
A1H6F C3  C14 C  0 1 Y N N N N N -10.575 5.063  19.534 -5.554  -0.828 0.720  C3  A1H6F 16 
A1H6F C5  C15 C  0 1 N N N N N N -11.932 2.958  19.762 -3.436  0.202  1.564  C5  A1H6F 17 
A1H6F N6  N2  N  0 1 N N N N N N -13.015 2.630  18.790 -2.562  0.403  0.401  N6  A1H6F 18 
A1H6F C7  C16 C  0 1 N N N N N N -14.042 1.671  19.303 -1.147  0.310  0.782  C7  A1H6F 19 
A1H6F C8  C17 C  0 1 N N N N N N -14.986 1.370  18.152 -0.270  0.525  -0.453 C8  A1H6F 20 
A1H6F C10 C18 C  0 1 N N N N N N -16.862 0.179  17.068 1.511   -0.994 0.418  C10 A1H6F 21 
A1H6F C11 C19 C  0 1 N N N N N N -18.186 -0.520 17.221 2.979   -1.079 0.848  C11 A1H6F 22 
A1H6F S13 S1  S  0 1 N N N N N N -19.181 -2.822 18.015 5.056   -1.563 -0.835 S13 A1H6F 23 
A1H6F O14 O1  O  0 1 N N N N N N -20.239 -2.264 17.233 5.297   -1.142 -2.171 O14 A1H6F 24 
A1H6F C15 C20 C  0 1 Y N N N N N -18.332 -4.061 17.062 6.502   -1.152 0.084  C15 A1H6F 25 
A1H6F C16 C21 C  0 1 Y N N N N N -17.527 -4.920 17.757 7.074   -2.074 0.905  C16 A1H6F 26 
A1H6F C18 C22 C  0 1 Y N N N N N -16.793 -5.946 15.726 8.792   -0.538 1.562  C18 A1H6F 27 
A1H6F N21 N3  N  0 1 Y N N N N N -19.160 -3.191 14.968 6.518   1.061  -0.814 N21 A1H6F 28 
A1H6F C23 C23 C  0 1 Y N N N N N -18.380 -4.119 12.876 8.176   2.629  -0.201 C23 A1H6F 29 
A1H6F C24 C24 C  0 1 N N N N N N -18.307 -3.989 11.374 8.739   4.019  -0.346 C24 A1H6F 30 
A1H6F O26 O2  O  0 1 N N N N N N -19.443 -3.312 19.334 4.727   -2.902 -0.490 O26 A1H6F 31 
A1H6F C27 C25 C  0 1 N N N N N N -17.568 -1.246 19.482 3.555   0.701  -0.853 C27 A1H6F 32 
A1H6F C31 C26 C  0 1 Y N N N N N -8.666  5.205  18.056 -7.521  0.496  0.336  C31 A1H6F 33 
A1H6F C32 C27 C  0 1 Y N N N N N -7.347  5.787  17.695 -8.938  0.599  -0.092 C32 A1H6F 34 
A1H6F C34 C28 C  0 1 Y N N N N N -5.074  6.331  18.300 -10.664 0.144  -1.697 C34 A1H6F 35 
A1H6F C36 C29 C  0 1 Y N N N N N -5.931  7.036  16.191 -11.183 1.348  0.312  C36 A1H6F 36 
A1H6F C37 C30 C  0 1 Y N N N N N -7.150  6.444  16.484 -9.866  1.255  0.714  C37 A1H6F 37 
A1H6F H1  H1  H  0 1 N N N N N N -17.034 1.418  18.808 1.410   1.132  0.751  H1  A1H6F 38 
A1H6F H2  H2  H  0 1 N N N N N N -16.124 -6.526 17.647 8.652   -2.520 2.285  H2  A1H6F 39 
A1H6F H3  H3  H  0 1 N N N N N N -19.736 -2.497 13.120 6.572   2.981  -1.571 H3  A1H6F 40 
A1H6F H4  H4  H  0 1 N N N N N N -17.029 -5.760 13.008 9.670   1.995  1.181  H4  A1H6F 41 
A1H6F H5  H5  H  0 1 N N N N N N -15.465 -1.189 19.017 1.893   0.048  -2.061 H5  A1H6F 42 
A1H6F H6  H6  H  0 1 N N N N N N -15.964 -0.111 20.365 1.845   1.771  -1.615 H6  A1H6F 43 
A1H6F H7  H7  H  0 1 N N N N N N -10.185 2.186  17.842 -4.981  2.412  1.477  H7  A1H6F 44 
A1H6F H8  H8  H  0 1 N N N N N N -8.314  3.443  16.891 -7.330  2.591  0.769  H8  A1H6F 45 
A1H6F H9  H9  H  0 1 N N N N N N -6.418  5.234  19.546 -8.631  -0.470 -1.930 H9  A1H6F 46 
A1H6F H10 H10 H  0 1 N N N N N N -3.946  7.440  16.866 -12.611 0.876  -1.207 H10 A1H6F 47 
A1H6F H11 H11 H  0 1 N N N N N N -11.209 5.531  20.273 -5.049  -1.783 0.705  H11 A1H6F 48 
A1H6F H12 H12 H  0 1 N N N N N N -12.363 3.537  20.592 -3.225  0.965  2.314  H12 A1H6F 49 
A1H6F H13 H13 H  0 1 N N N N N N -11.507 2.021  20.151 -3.253  -0.785 1.990  H13 A1H6F 50 
A1H6F H14 H14 H  0 1 N N N N N N -12.593 2.230  17.976 -2.758  1.285  -0.050 H14 A1H6F 51 
A1H6F H16 H16 H  0 1 N N N N N N -14.597 2.124  20.138 -0.920  1.074  1.526  H16 A1H6F 52 
A1H6F H17 H17 H  0 1 N N N N N N -13.556 0.745  19.645 -0.948  -0.676 1.202  H17 A1H6F 53 
A1H6F H18 H18 H  0 1 N N N N N N -14.430 0.732  17.449 -0.470  1.512  -0.873 H18 A1H6F 54 
A1H6F H19 H19 H  0 1 N N N N N N -15.214 2.333  17.672 -0.497  -0.238 -1.197 H19 A1H6F 55 
A1H6F H20 H20 H  0 1 N N N N N N -16.136 -0.525 16.635 0.870   -1.242 1.264  H20 A1H6F 56 
A1H6F H21 H21 H  0 1 N N N N N N -16.989 1.037  16.392 1.329   -1.696 -0.396 H21 A1H6F 57 
A1H6F H22 H22 H  0 1 N N N N N N -18.928 0.184  17.625 3.230   -2.111 1.092  H22 A1H6F 58 
A1H6F H23 H23 H  0 1 N N N N N N -18.523 -0.885 16.240 3.142   -0.445 1.720  H23 A1H6F 59 
A1H6F H24 H24 H  0 1 N N N N N N -17.490 -4.868 18.835 6.635   -3.057 0.988  H24 A1H6F 60 
A1H6F H25 H25 H  0 1 N N N N N N -16.194 -6.690 15.222 9.678   -0.315 2.137  H25 A1H6F 61 
A1H6F H26 H26 H  0 1 N N N N N N -19.087 -4.613 10.913 9.462   4.036  -1.161 H26 A1H6F 62 
A1H6F H27 H27 H  0 1 N N N N N N -18.463 -2.938 11.089 7.931   4.718  -0.562 H27 A1H6F 63 
A1H6F H28 H28 H  0 1 N N N N N N -17.318 -4.321 11.025 9.232   4.310  0.582  H28 A1H6F 64 
A1H6F H29 H29 H  0 1 N N N N N N -18.320 -0.589 19.943 3.765   1.480  -0.120 H29 A1H6F 65 
A1H6F H30 H30 H  0 1 N N N N N N -17.428 -2.139 20.109 4.186   0.844  -1.731 H30 A1H6F 66 
A1H6F H31 H31 H  0 1 N N N N N N -4.263  6.285  19.012 -10.980 -0.285 -2.637 H31 A1H6F 67 
A1H6F H32 H32 H  0 1 N N N N N N -5.793  7.544  15.248 -11.903 1.856  0.936  H32 A1H6F 68 
A1H6F H33 H33 H  0 1 N N N N N N -7.955  6.493  15.765 -9.557  1.686  1.655  H33 A1H6F 69 
# 
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 
A1H6F C24 C23 SING N N 1  
A1H6F C23 C25 DOUB Y N 2  
A1H6F C23 C22 SING Y N 3  
A1H6F C25 C19 SING Y N 4  
A1H6F C22 N21 DOUB Y N 5  
A1H6F N21 C20 SING Y N 6  
A1H6F C19 C20 DOUB Y N 7  
A1H6F C19 C18 SING Y N 8  
A1H6F C20 C15 SING Y N 9  
A1H6F C18 C17 DOUB Y N 10 
A1H6F C36 C37 DOUB Y N 11 
A1H6F C36 C35 SING Y N 12 
A1H6F C37 C32 SING Y N 13 
A1H6F C15 C16 DOUB Y N 14 
A1H6F C15 S13 SING N N 15 
A1H6F C10 C11 SING N N 16 
A1H6F C10 C9  SING N N 17 
A1H6F C17 C16 SING Y N 18 
A1H6F C35 C34 DOUB Y N 19 
A1H6F C11 N12 SING N N 20 
A1H6F O14 S13 DOUB N N 21 
A1H6F C30 C31 DOUB Y N 22 
A1H6F C30 C29 SING Y N 23 
A1H6F C32 C31 SING N N 24 
A1H6F C32 C33 DOUB Y N 25 
A1H6F S13 N12 SING N N 26 
A1H6F S13 O26 DOUB N N 27 
A1H6F C31 C2  SING Y N 28 
A1H6F N12 C27 SING N N 29 
A1H6F C8  C9  SING N N 30 
A1H6F C8  C7  SING N N 31 
A1H6F C29 C4  DOUB Y N 32 
A1H6F C34 C33 SING Y N 33 
A1H6F C9  C28 SING N N 34 
A1H6F N6  C7  SING N N 35 
A1H6F N6  C5  SING N N 36 
A1H6F C2  C3  DOUB Y N 37 
A1H6F C2  CL1 SING N N 38 
A1H6F C4  C3  SING Y N 39 
A1H6F C4  C5  SING N N 40 
A1H6F C28 C27 SING N N 41 
A1H6F C9  H1  SING N N 42 
A1H6F C17 H2  SING N N 43 
A1H6F C22 H3  SING N N 44 
A1H6F C25 H4  SING N N 45 
A1H6F C28 H5  SING N N 46 
A1H6F C28 H6  SING N N 47 
A1H6F C29 H7  SING N N 48 
A1H6F C30 H8  SING N N 49 
A1H6F C33 H9  SING N N 50 
A1H6F C35 H10 SING N N 51 
A1H6F C3  H11 SING N N 52 
A1H6F C5  H12 SING N N 53 
A1H6F C5  H13 SING N N 54 
A1H6F N6  H14 SING N N 55 
A1H6F C7  H16 SING N N 56 
A1H6F C7  H17 SING N N 57 
A1H6F C8  H18 SING N N 58 
A1H6F C8  H19 SING N N 59 
A1H6F C10 H20 SING N N 60 
A1H6F C10 H21 SING N N 61 
A1H6F C11 H22 SING N N 62 
A1H6F C11 H23 SING N N 63 
A1H6F C16 H24 SING N N 64 
A1H6F C18 H25 SING N N 65 
A1H6F C24 H26 SING N N 66 
A1H6F C24 H27 SING N N 67 
A1H6F C24 H28 SING N N 68 
A1H6F C27 H29 SING N N 69 
A1H6F C27 H30 SING N N 70 
A1H6F C34 H31 SING N N 71 
A1H6F C36 H32 SING N N 72 
A1H6F C37 H33 SING N N 73 
# 
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 
A1H6F InChI            InChI                1.06  "InChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3" 
A1H6F InChIKey         InChI                1.06  LNWTVKFMHFSNBQ-UHFFFAOYSA-N                                                                                                                                                      
A1H6F SMILES_CANONICAL CACTVS               3.385 "Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1"                                                                                                               
A1H6F SMILES           CACTVS               3.385 "Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1"                                                                                                               
A1H6F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5"                                                                                                                 
A1H6F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H6F 
_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]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6F "Create component" 2024-03-20 PDBE 
A1H6F "Initial release"  2024-05-01 RCSB 
# 
