data_A1IV1
# 
_chem_comp.id                                    A1IV1 
_chem_comp.name                                  "4-[[(3R)-3-[1-(4-chloranyl-2-fluoranyl-phenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethyl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 Cl F N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        592.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9HL6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IV1 C1   C1  C  0 1 N N N N N N 194.874 200.971 194.894 4.559  -5.459 -0.955 C1   A1IV1 1  
A1IV1 C3   C2  C  0 1 N N N N N N 195.699 200.268 192.681 3.297  -5.866 1.208  C3   A1IV1 2  
A1IV1 C7   C3  C  0 1 Y N N N N N 198.015 201.698 194.284 2.503  -2.629 -0.135 C7   A1IV1 3  
A1IV1 C8   C4  C  0 1 Y N N N N N 197.772 202.769 195.122 3.239  -1.791 -0.952 C8   A1IV1 4  
A1IV1 C10  C5  C  0 1 Y N N N N N 198.989 204.172 193.629 3.063  -0.046 0.678  C10  A1IV1 5  
A1IV1 C15  C6  C  0 1 N N N N N N 198.632 205.765 190.752 0.962  2.858  1.406  C15  A1IV1 6  
A1IV1 C16  C7  C  0 1 N N R N N N 197.241 205.886 190.103 0.142  3.783  0.491  C16  A1IV1 7  
A1IV1 C19  C8  C  0 1 N N N N N N 196.059 208.121 189.385 -1.995 2.874  1.418  C19  A1IV1 8  
A1IV1 C22  C9  C  0 1 Y N N N N N 196.437 210.160 186.183 -4.186 0.169  0.163  C22  A1IV1 9  
A1IV1 C23  C10 C  0 1 Y N N N N N 195.883 209.962 184.924 -5.168 0.667  -0.683 C23  A1IV1 10 
A1IV1 C24  C11 C  0 1 Y N N N N N 195.875 210.971 183.982 -6.321 -0.061 -0.904 C24  A1IV1 11 
A1IV1 C25  C12 C  0 1 Y N N N N N 196.424 212.194 184.280 -6.500 -1.284 -0.284 C25  A1IV1 12 
A1IV1 C27  C13 C  0 1 Y N N N N N 196.987 212.436 185.509 -5.523 -1.784 0.561  C27  A1IV1 13 
A1IV1 C28  C14 C  0 1 Y N N N N N 196.995 211.438 186.444 -4.366 -1.061 0.785  C28  A1IV1 14 
A1IV1 C31  C15 C  0 1 N N N N N N 197.131 206.768 187.656 -0.947 1.802  -0.577 C31  A1IV1 15 
A1IV1 C35  C16 C  0 1 Y N N N N N 195.076 206.292 193.770 2.890  3.923  -2.759 C35  A1IV1 16 
A1IV1 C36  C17 C  0 1 Y N N N N N 196.455 206.386 193.680 3.110  3.207  -1.602 C36  A1IV1 17 
A1IV1 C37  C18 C  0 1 Y N N N N N 197.080 206.244 192.458 2.159  3.211  -0.580 C37  A1IV1 18 
A1IV1 C38  C19 C  0 1 Y N N N N N 199.225 203.100 192.786 2.323  -0.882 1.492  C38  A1IV1 19 
A1IV1 C39  C20 C  0 1 Y N N N N N 198.736 201.857 193.116 2.043  -2.173 1.086  C39  A1IV1 20 
A1IV1 C17  C21 C  0 1 N N N N N N 196.890 204.580 189.401 -0.082 5.138  1.165  C17  A1IV1 21 
A1IV1 C18  C22 C  0 1 N N N N N N 197.168 207.106 189.141 -1.197 3.133  0.137  C18  A1IV1 22 
A1IV1 C20  C23 C  0 1 N N N N N N 196.313 209.372 188.559 -3.306 2.170  1.063  C20  A1IV1 23 
A1IV1 C30  C24 C  0 1 N N N N N N 197.363 208.008 186.816 -2.290 1.128  -0.874 C30  A1IV1 24 
A1IV1 C32  C25 C  0 1 Y N N N N N 196.337 206.006 191.314 0.995  3.944  -0.747 C32  A1IV1 25 
A1IV1 C33  C26 C  0 1 Y N N N N N 194.961 205.911 191.405 0.779  4.661  -1.909 C33  A1IV1 26 
A1IV1 C34  C27 C  0 1 Y N N N N N 194.327 206.054 192.631 1.725  4.652  -2.917 C34  A1IV1 27 
A1IV1 C9   C28 C  0 1 Y N N N N N 198.261 204.009 194.793 3.519  -0.500 -0.546 C9   A1IV1 28 
A1IV1 F29  F1  F  0 1 N N N N N N 197.559 211.712 187.642 -3.411 -1.552 1.604  F29  A1IV1 29 
A1IV1 N14  N1  N  0 1 N N N N N N 198.473 206.300 192.137 2.186  2.562  0.656  N14  A1IV1 30 
A1IV1 N2   N2  N  0 1 N N N N N N 195.863 200.191 194.138 3.382  -5.237 -0.112 N2   A1IV1 31 
A1IV1 N21  N3  N  0 1 N N N N N N 196.427 209.092 187.120 -3.014 0.902  0.384  N21  A1IV1 32 
A1IV1 O12  O1  O  0 1 N N N N N N 200.824 205.649 192.509 3.339  1.601  2.614  O12  A1IV1 33 
A1IV1 O13  O2  O  0 1 N N N N N N 199.500 206.593 194.376 4.583  2.001  0.483  O13  A1IV1 34 
A1IV1 O5   O3  O  0 1 N N N N N N 198.062 199.127 193.955 0.985  -4.676 0.060  O5   A1IV1 35 
A1IV1 O6   O4  O  0 1 N N N N N N 197.278 200.017 196.128 2.228  -4.276 -2.071 O6   A1IV1 36 
A1IV1 S11  S1  S  0 1 N N N N N N 199.595 205.767 193.221 3.420  1.600  1.195  S11  A1IV1 37 
A1IV1 S4   S2  S  0 1 N N N N N N 197.375 200.121 194.711 2.147  -4.275 -0.652 S4   A1IV1 38 
A1IV1 CL26 CL1 CL 0 0 N N N N N N 196.402 213.449 183.074 -7.951 -2.194 -0.564 CL26 A1IV1 39 
A1IV1 H41  H1  H  0 1 N N N N N N 195.065 200.861 195.972 5.260  -6.113 -0.436 H41  A1IV1 40 
A1IV1 H40  H2  H  0 1 N N N N N N 194.953 202.032 194.615 4.253  -5.924 -1.892 H40  A1IV1 41 
A1IV1 H42  H3  H  0 1 N N N N N N 193.863 200.605 194.662 5.042  -4.504 -1.165 H42  A1IV1 42 
A1IV1 H45  H4  H  0 1 N N N N N N 194.628 200.310 192.434 2.821  -6.842 1.116  H45  A1IV1 43 
A1IV1 H44  H5  H  0 1 N N N N N N 196.198 201.173 192.303 4.300  -5.988 1.617  H44  A1IV1 44 
A1IV1 H43  H6  H  0 1 N N N N N N 196.149 199.379 192.214 2.708  -5.235 1.873  H43  A1IV1 45 
A1IV1 H46  H7  H  0 1 N N N N N N 197.202 202.632 196.029 3.595  -2.146 -1.908 H46  A1IV1 46 
A1IV1 H49  H8  H  0 1 N N N N N N 198.953 204.713 190.780 1.204  3.366  2.339  H49  A1IV1 47 
A1IV1 H48  H9  H  0 1 N N N N N N 199.370 206.359 190.193 0.411  1.939  1.608  H48  A1IV1 48 
A1IV1 H54  H10 H  0 1 N N N N N N 196.036 208.387 190.452 -1.412 2.243  2.088  H54  A1IV1 49 
A1IV1 H55  H11 H  0 1 N N N N N N 195.093 207.682 189.095 -2.212 3.823  1.909  H55  A1IV1 50 
A1IV1 H58  H12 H  0 1 N N N N N N 195.452 209.003 184.678 -5.030 1.622  -1.167 H58  A1IV1 51 
A1IV1 H59  H13 H  0 1 N N N N N N 195.437 210.799 183.010 -7.085 0.327  -1.562 H59  A1IV1 52 
A1IV1 H60  H14 H  0 1 N N N N N N 197.417 213.401 185.734 -5.665 -2.739 1.044  H60  A1IV1 53 
A1IV1 H63  H15 H  0 1 N N N N N N 196.147 206.343 187.407 -0.416 1.984  -1.511 H63  A1IV1 54 
A1IV1 H64  H16 H  0 1 N N N N N N 197.916 206.030 187.434 -0.347 1.153  0.062  H64  A1IV1 55 
A1IV1 H67  H17 H  0 1 N N N N N N 194.587 206.404 194.726 3.630  3.916  -3.546 H67  A1IV1 56 
A1IV1 H68  H18 H  0 1 N N N N N N 197.042 206.571 194.568 4.022  2.640  -1.486 H68  A1IV1 57 
A1IV1 H69  H19 H  0 1 N N N N N N 199.789 203.238 191.875 1.963  -0.525 2.446  H69  A1IV1 58 
A1IV1 H70  H20 H  0 1 N N N N N N 198.914 201.012 192.467 1.464  -2.826 1.723  H70  A1IV1 59 
A1IV1 H51  H21 H  0 1 N N N N N N 196.955 203.749 190.118 0.881  5.600  1.383  H51  A1IV1 60 
A1IV1 H50  H22 H  0 1 N N N N N N 195.866 204.641 189.003 -0.653 5.785  0.500  H50  A1IV1 61 
A1IV1 H52  H23 H  0 1 N N N N N N 197.595 204.407 188.575 -0.634 4.995  2.094  H52  A1IV1 62 
A1IV1 H53  H24 H  0 1 N N N N N N 198.109 207.654 189.296 -1.763 3.796  -0.517 H53  A1IV1 63 
A1IV1 H57  H25 H  0 1 N N N N N N 197.250 209.835 188.902 -3.870 1.972  1.975  H57  A1IV1 64 
A1IV1 H56  H26 H  0 1 N N N N N N 195.479 210.072 188.716 -3.895 2.808  0.404  H56  A1IV1 65 
A1IV1 H61  H27 H  0 1 N N N N N N 197.253 207.738 185.755 -2.883 1.770  -1.524 H61  A1IV1 66 
A1IV1 H62  H28 H  0 1 N N N N N N 198.386 208.368 186.998 -2.115 0.172  -1.369 H62  A1IV1 67 
A1IV1 H65  H29 H  0 1 N N N N N N 194.376 205.724 190.517 -0.132 5.229  -2.030 H65  A1IV1 68 
A1IV1 H66  H30 H  0 1 N N N N N N 193.252 205.980 192.696 1.555  5.212  -3.824 H66  A1IV1 69 
A1IV1 H47  H31 H  0 1 N N N N N N 198.078 204.854 195.441 4.097  0.153  -1.183 H47  A1IV1 70 
# 
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 
A1IV1 CL26 C25 SING N N 1  
A1IV1 C24  C25 DOUB Y N 2  
A1IV1 C24  C23 SING Y N 3  
A1IV1 C25  C27 SING Y N 4  
A1IV1 C23  C22 DOUB Y N 5  
A1IV1 C27  C28 DOUB Y N 6  
A1IV1 C22  C28 SING Y N 7  
A1IV1 C22  N21 SING N N 8  
A1IV1 C28  F29 SING N N 9  
A1IV1 C30  N21 SING N N 10 
A1IV1 C30  C31 SING N N 11 
A1IV1 N21  C20 SING N N 12 
A1IV1 C31  C18 SING N N 13 
A1IV1 C20  C19 SING N N 14 
A1IV1 C18  C19 SING N N 15 
A1IV1 C18  C16 SING N N 16 
A1IV1 C17  C16 SING N N 17 
A1IV1 C16  C15 SING N N 18 
A1IV1 C16  C32 SING N N 19 
A1IV1 C15  N14 SING N N 20 
A1IV1 C32  C33 SING Y N 21 
A1IV1 C32  C37 DOUB Y N 22 
A1IV1 C33  C34 DOUB Y N 23 
A1IV1 N14  C37 SING N N 24 
A1IV1 N14  S11 SING N N 25 
A1IV1 C37  C36 SING Y N 26 
A1IV1 O12  S11 DOUB N N 27 
A1IV1 C34  C35 SING Y N 28 
A1IV1 C3   N2  SING N N 29 
A1IV1 C38  C39 DOUB Y N 30 
A1IV1 C38  C10 SING Y N 31 
A1IV1 C39  C7  SING Y N 32 
A1IV1 S11  C10 SING N N 33 
A1IV1 S11  O13 DOUB N N 34 
A1IV1 C10  C9  DOUB Y N 35 
A1IV1 C36  C35 DOUB Y N 36 
A1IV1 O5   S4  DOUB N N 37 
A1IV1 N2   S4  SING N N 38 
A1IV1 N2   C1  SING N N 39 
A1IV1 C7   S4  SING N N 40 
A1IV1 C7   C8  DOUB Y N 41 
A1IV1 S4   O6  DOUB N N 42 
A1IV1 C9   C8  SING Y N 43 
A1IV1 C1   H41 SING N N 44 
A1IV1 C1   H40 SING N N 45 
A1IV1 C1   H42 SING N N 46 
A1IV1 C3   H45 SING N N 47 
A1IV1 C3   H44 SING N N 48 
A1IV1 C3   H43 SING N N 49 
A1IV1 C8   H46 SING N N 50 
A1IV1 C15  H49 SING N N 51 
A1IV1 C15  H48 SING N N 52 
A1IV1 C19  H54 SING N N 53 
A1IV1 C19  H55 SING N N 54 
A1IV1 C23  H58 SING N N 55 
A1IV1 C24  H59 SING N N 56 
A1IV1 C27  H60 SING N N 57 
A1IV1 C31  H63 SING N N 58 
A1IV1 C31  H64 SING N N 59 
A1IV1 C35  H67 SING N N 60 
A1IV1 C36  H68 SING N N 61 
A1IV1 C38  H69 SING N N 62 
A1IV1 C39  H70 SING N N 63 
A1IV1 C17  H51 SING N N 64 
A1IV1 C17  H50 SING N N 65 
A1IV1 C17  H52 SING N N 66 
A1IV1 C18  H53 SING N N 67 
A1IV1 C20  H57 SING N N 68 
A1IV1 C20  H56 SING N N 69 
A1IV1 C30  H61 SING N N 70 
A1IV1 C30  H62 SING N N 71 
A1IV1 C33  H65 SING N N 72 
A1IV1 C34  H66 SING N N 73 
A1IV1 C9   H47 SING N N 74 
# 
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 
A1IV1 InChI            InChI                1.06  "InChI=1S/C28H31ClFN3O4S2/c1-28(20-14-16-32(17-15-20)27-13-8-21(29)18-25(27)30)19-33(26-7-5-4-6-24(26)28)39(36,37)23-11-9-22(10-12-23)38(34,35)31(2)3/h4-13,18,20H,14-17,19H2,1-3H3/t28-/m1/s1" 
A1IV1 InChIKey         InChI                1.06  JFSNLYLCRUYJAP-MUUNZHRXSA-N                                                                                                                                                                     
A1IV1 SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2C[C@](C)(C3CCN(CC3)c4ccc(Cl)cc4F)c5ccccc25"                                                                                                             
A1IV1 SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2C[C](C)(C3CCN(CC3)c4ccc(Cl)cc4F)c5ccccc25"                                                                                                              
A1IV1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(CN(c2c1cccc2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(C)C)C4CCN(CC4)c5ccc(cc5F)Cl"                                                                                                                
A1IV1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CN(c2c1cccc2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(C)C)C4CCN(CC4)c5ccc(cc5F)Cl"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IV1 
_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        "4-[[(3~{R})-3-[1-(4-chloranyl-2-fluoranyl-phenyl)piperidin-4-yl]-3-methyl-2~{H}-indol-1-yl]sulfonyl]-~{N},~{N}-dimethyl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IV1 "Create component" 2024-12-05 PDBE 
A1IV1 "Modify name"      2024-12-15 PDBE 
A1IV1 "Initial release"  2025-06-04 RCSB 
# 
