data_A1A1N
# 
_chem_comp.id                                    A1A1N 
_chem_comp.name                                  "N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-3-fluorophenyl)ethanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 Cl F N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-12 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        441.907 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1N 
_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        9D2O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A1N C02  C1  C  0 1 N N N N N N -34.064 -10.780 -11.036 0.032  -0.384 -0.719 C02  A1A1N 1  
A1A1N C04  C2  C  0 1 N N N N N N -35.686 -10.699 -12.889 -1.902 -1.875 -0.494 C04  A1A1N 2  
A1A1N C05  C3  C  0 1 N N N N N N -35.985 -9.363  -13.573 -3.232 -1.465 0.147  C05  A1A1N 3  
A1A1N C07  C4  C  0 1 Y N N N N N -35.243 -8.189  -15.719 -5.307 -0.456 -0.338 C07  A1A1N 4  
A1A1N C10  C5  C  0 1 Y N N N N N -35.944 -6.872  -17.875 -7.765 0.124  0.589  C10  A1A1N 5  
A1A1N C12  C6  C  0 1 Y N N N N N -34.585 -7.188  -17.773 -7.381 -1.211 0.555  C12  A1A1N 6  
A1A1N C13  C7  C  0 1 Y N N N N N -34.202 -7.906  -16.609 -6.116 -1.512 0.078  C13  A1A1N 7  
A1A1N C14  C8  C  0 1 N N N N N N -33.503 -9.165  -14.190 -3.355 0.544  -1.205 C14  A1A1N 8  
A1A1N C15  C9  C  0 1 N N N N N N -33.349 -10.428 -13.366 -2.030 0.216  -1.902 C15  A1A1N 9  
A1A1N C16  C10 C  0 1 N N N N N N -32.602 -10.657 -10.682 0.684  0.853  -1.280 C16  A1A1N 10 
A1A1N C17  C11 C  0 1 Y N N N N N -32.215 -11.499 -9.483  2.108  0.935  -0.793 C17  A1A1N 11 
A1A1N C18  C12 C  0 1 Y N N N N N -32.114 -12.882 -9.641  2.376  1.407  0.481  C18  A1A1N 12 
A1A1N C20  C13 C  0 1 Y N N N N N -31.752 -13.675 -8.550  3.683  1.484  0.930  C20  A1A1N 13 
A1A1N C21  C14 C  0 1 Y N N N N N -31.497 -13.038 -7.355  4.724  1.087  0.101  C21  A1A1N 14 
A1A1N C24  C15 C  0 1 N N N N N N -33.158 -15.755 -6.133  6.307  -1.482 1.230  C24  A1A1N 15 
A1A1N C25  C16 C  0 1 N N N N N N -33.765 -14.910 -5.028  7.234  -2.699 1.196  C25  A1A1N 16 
A1A1N C28  C17 C  0 1 Y N N N N N -31.621 -11.656 -7.198  4.450  0.615  -1.177 C28  A1A1N 17 
A1A1N C29  C18 C  0 1 Y N N N N N -31.984 -10.873 -8.274  3.143  0.535  -1.617 C29  A1A1N 18 
A1A1N F19  F1  F  0 1 N N N N N N -32.364 -13.460 -10.845 1.362  1.792  1.286  F19  A1A1N 19 
A1A1N N03  N1  N  0 1 N N N N N N -34.375 -10.644 -12.422 -1.249 -0.670 -1.026 N03  A1A1N 20 
A1A1N N06  N2  N  0 1 N N N N N N -34.926 -8.937  -14.551 -4.028 -0.706 -0.826 N06  A1A1N 21 
A1A1N N08  N3  N  0 1 Y N N N N N -36.494 -7.847  -15.896 -5.762 0.786  -0.273 N08  A1A1N 22 
A1A1N N09  N4  N  0 1 Y N N N N N -36.851 -7.178  -16.998 -6.935 1.059  0.170  N09  A1A1N 23 
A1A1N N22  N5  N  0 1 N N N N N N -31.109 -13.790 -6.182  6.044  1.164  0.550  N22  A1A1N 24 
A1A1N O01  O1  O  0 1 N N N N N N -34.940 -10.987 -10.267 0.662  -1.126 0.005  O01  A1A1N 25 
A1A1N O26  O2  O  0 1 N N N N N N -30.838 -15.796 -4.751  8.281  0.292  0.949  O26  A1A1N 26 
A1A1N O27  O3  O  0 1 N N N N N N -30.763 -16.224 -7.164  7.022  -0.355 -1.080 O27  A1A1N 27 
A1A1N S23  S1  S  0 1 N N N N N N -31.368 -15.469 -6.075  7.073  -0.113 0.319  S23  A1A1N 28 
A1A1N CL11 CL1 CL 0 0 N N N N N N -36.502 -6.013  -19.313 -9.340 0.560  1.177  CL11 A1A1N 29 
A1A1N H041 H1  H  0 0 N N N N N N -35.794 -11.523 -13.610 -1.261 -2.338 0.257  H041 A1A1N 30 
A1A1N H042 H2  H  0 0 N N N N N N -36.378 -10.854 -12.048 -2.085 -2.580 -1.304 H042 A1A1N 31 
A1A1N H051 H3  H  0 0 N N N N N N -36.940 -9.454  -14.112 -3.781 -2.357 0.449  H051 A1A1N 32 
A1A1N H052 H4  H  0 0 N N N N N N -36.074 -8.588  -12.798 -3.038 -0.845 1.022  H052 A1A1N 33 
A1A1N H121 H5  H  0 0 N N N N N N -33.871 -6.904  -18.532 -8.048 -1.990 0.895  H121 A1A1N 34 
A1A1N H131 H6  H  0 0 N N N N N N -33.182 -8.211  -16.425 -5.768 -2.534 0.030  H131 A1A1N 35 
A1A1N H141 H7  H  0 0 N N N N N N -32.909 -9.261  -15.111 -3.160 1.137  -0.312 H141 A1A1N 36 
A1A1N H142 H8  H  0 0 N N N N N N -33.138 -8.307  -13.606 -3.994 1.109  -1.884 H142 A1A1N 37 
A1A1N H151 H9  H  0 0 N N N N N N -33.330 -11.286 -14.054 -2.229 -0.286 -2.848 H151 A1A1N 38 
A1A1N H152 H10 H  0 0 N N N N N N -32.393 -10.370 -12.826 -1.476 1.137  -2.085 H152 A1A1N 39 
A1A1N H161 H11 H  0 0 N N N N N N -32.003 -10.980 -11.546 0.674  0.806  -2.369 H161 A1A1N 40 
A1A1N H162 H12 H  0 0 N N N N N N -32.382 -9.603  -10.457 0.135  1.735  -0.949 H162 A1A1N 41 
A1A1N H201 H13 H  0 0 N N N N N N -31.675 -14.748 -8.640  3.892  1.852  1.923  H201 A1A1N 42 
A1A1N H241 H14 H  0 0 N N N N N N -33.379 -16.819 -5.963  5.354  -1.738 0.767  H241 A1A1N 43 
A1A1N H242 H15 H  0 0 N N N N N N -33.560 -15.449 -7.110  6.140  -1.181 2.264  H242 A1A1N 44 
A1A1N H251 H16 H  0 0 N N N N N N -34.856 -15.047 -5.019  7.401  -2.999 0.161  H251 A1A1N 45 
A1A1N H252 H17 H  0 0 N N N N N N -33.348 -15.220 -4.058  8.187  -2.442 1.658  H252 A1A1N 46 
A1A1N H253 H18 H  0 0 N N N N N N -33.530 -13.850 -5.206  6.774  -3.521 1.743  H253 A1A1N 47 
A1A1N H281 H19 H  0 0 N N N N N N -31.433 -11.201 -6.237  5.258  0.306  -1.823 H281 A1A1N 48 
A1A1N H291 H20 H  0 0 N N N N N N -32.085 -9.802  -8.174  2.930  0.163  -2.609 H291 A1A1N 49 
A1A1N H221 H21 H  0 0 N N N N N N -31.595 -13.380 -5.411  6.358  1.965  0.998  H221 A1A1N 50 
# 
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 
A1A1N C02  O01  DOUB N N 1  
A1A1N C04  N03  SING N N 2  
A1A1N C05  C04  SING N N 3  
A1A1N N06  C05  SING N N 4  
A1A1N N08  C07  DOUB Y N 5  
A1A1N N09  N08  SING Y N 6  
A1A1N C10  N09  DOUB Y N 7  
A1A1N CL11 C10  SING N N 8  
A1A1N C12  C10  SING Y N 9  
A1A1N C13  C12  DOUB Y N 10 
A1A1N C07  N06  SING N N 11 
A1A1N C14  N06  SING N N 12 
A1A1N C15  C14  SING N N 13 
A1A1N N03  C02  SING N N 14 
A1A1N C16  C02  SING N N 15 
A1A1N C17  C16  SING N N 16 
A1A1N C18  C17  DOUB Y N 17 
A1A1N F19  C18  SING N N 18 
A1A1N C20  C18  SING Y N 19 
A1A1N C21  C20  DOUB Y N 20 
A1A1N S23  N22  SING N N 21 
A1A1N C25  C24  SING N N 22 
A1A1N C24  S23  SING N N 23 
A1A1N O26  S23  DOUB N N 24 
A1A1N O27  S23  DOUB N N 25 
A1A1N N22  C21  SING N N 26 
A1A1N C28  C21  SING Y N 27 
A1A1N C29  C28  DOUB Y N 28 
A1A1N N03  C15  SING N N 29 
A1A1N C07  C13  SING Y N 30 
A1A1N C17  C29  SING Y N 31 
A1A1N C04  H041 SING N N 32 
A1A1N C04  H042 SING N N 33 
A1A1N C05  H051 SING N N 34 
A1A1N C05  H052 SING N N 35 
A1A1N C12  H121 SING N N 36 
A1A1N C13  H131 SING N N 37 
A1A1N C14  H141 SING N N 38 
A1A1N C14  H142 SING N N 39 
A1A1N C15  H151 SING N N 40 
A1A1N C15  H152 SING N N 41 
A1A1N C16  H161 SING N N 42 
A1A1N C16  H162 SING N N 43 
A1A1N C20  H201 SING N N 44 
A1A1N C24  H241 SING N N 45 
A1A1N C24  H242 SING N N 46 
A1A1N C25  H251 SING N N 47 
A1A1N C25  H252 SING N N 48 
A1A1N C25  H253 SING N N 49 
A1A1N C28  H281 SING N N 50 
A1A1N C29  H291 SING N N 51 
A1A1N N22  H221 SING N N 52 
# 
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 
A1A1N SMILES           ACDLabs              12.01 "O=C(Cc1ccc(NS(=O)(=O)CC)cc1F)N1CCN(CC1)c1ccc(Cl)nn1"                                                                                      
A1A1N InChI            InChI                1.06  "InChI=1S/C18H21ClFN5O3S/c1-2-29(27,28)23-14-4-3-13(15(20)12-14)11-18(26)25-9-7-24(8-10-25)17-6-5-16(19)21-22-17/h3-6,12,23H,2,7-11H2,1H3" 
A1A1N InChIKey         InChI                1.06  BJEDISCNIWIEME-UHFFFAOYSA-N                                                                                                                
A1A1N SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c(F)c1"                                                                                  
A1A1N SMILES           CACTVS               3.385 "CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c(F)c1"                                                                                  
A1A1N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl"                                                                                    
A1A1N SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1ccc(c(c1)F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl"                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A1N "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-3-fluorophenyl)ethanesulfonamide"                      
A1A1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]-3-fluoranyl-phenyl]ethanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1N "Create component" 2024-08-12 RCSB 
A1A1N "Initial release"  2025-08-13 RCSB 
# 
