data_A1BHH
# 
_chem_comp.id                                    A1BHH 
_chem_comp.name                                  "N-(3-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 Cl 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                     2024-11-14 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        423.917 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHH 
_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        9ECH 
_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 
A1BHH C02  C1  C  0 1 Y N N N N N 35.967 7.141  -17.865 -7.077 1.162  -0.262 C02  A1BHH 1  
A1BHH C03  C2  C  0 1 Y N N N N N 34.612 7.317  -17.580 -6.850 0.762  1.049  C03  A1BHH 2  
A1BHH C04  C3  C  0 1 Y N N N N N 34.233 8.017  -16.397 -5.718 0.008  1.312  C04  A1BHH 3  
A1BHH C07  C4  C  0 1 Y N N N N N 35.279 8.492  -15.591 -4.876 -0.302 0.244  C07  A1BHH 4  
A1BHH C09  C5  C  0 1 N N N N N N 35.939 9.411  -13.206 -2.993 -1.262 -0.799 C09  A1BHH 5  
A1BHH C10  C6  C  0 1 N N N N N N 35.986 10.856 -12.680 -1.839 -2.242 -0.558 C10  A1BHH 6  
A1BHH C12  C7  C  0 1 N N N N N N 34.196 11.724 -11.018 0.309  -1.615 0.444  C12  A1BHH 7  
A1BHH C13  C8  C  0 1 N N N N N N 32.732 12.217 -10.845 0.991  -1.989 -0.846 C13  A1BHH 8  
A1BHH C14  C9  C  0 1 Y N N N N N 32.191 12.006 -9.383  2.474  -1.756 -0.716 C14  A1BHH 9  
A1BHH C15  C10 C  0 1 Y N N N N N 31.710 13.099 -8.659  3.012  -0.529 -1.049 C15  A1BHH 10 
A1BHH C16  C11 C  0 1 Y N N N N N 31.223 12.923 -7.357  4.379  -0.315 -0.929 C16  A1BHH 11 
A1BHH C19  C12 C  0 1 N N N N N N 33.310 15.109 -5.717  5.103  1.905  1.292  C19  A1BHH 12 
A1BHH C20  C13 C  0 1 N N N N N N 33.090 14.589 -4.290  5.974  2.688  2.277  C20  A1BHH 13 
A1BHH C23  C14 C  0 1 Y N N N N N 31.215 11.656 -6.781  5.201  -1.337 -0.473 C23  A1BHH 14 
A1BHH C24  C15 C  0 1 Y N N N N N 31.695 10.562 -7.508  4.657  -2.563 -0.141 C24  A1BHH 15 
A1BHH C25  C16 C  0 1 Y N N N N N 32.183 10.735 -8.809  3.295  -2.770 -0.257 C25  A1BHH 16 
A1BHH C27  C17 C  0 1 N N N N N N 33.863 11.363 -13.550 -1.714 -1.382 1.812  C27  A1BHH 17 
A1BHH C28  C18 C  0 1 N N N N N N 33.663 9.944  -14.099 -2.872 -0.436 1.478  C28  A1BHH 18 
A1BHH N05  N1  N  0 1 Y N N N N N 36.863 7.625  -17.039 -6.229 0.819  -1.212 N05  A1BHH 19 
A1BHH N06  N2  N  0 1 Y N N N N N 36.522 8.286  -15.923 -5.176 0.125  -0.973 N06  A1BHH 20 
A1BHH N08  N3  N  0 1 N N N N N N 34.964 9.226  -14.337 -3.727 -1.056 0.456  N08  A1BHH 21 
A1BHH N11  N4  N  0 1 N N N N N N 34.684 11.327 -12.400 -1.028 -1.741 0.561  N11  A1BHH 22 
A1BHH N17  N5  N  0 1 N N N N N N 30.718 14.084 -6.602  4.926  0.925  -1.266 N17  A1BHH 23 
A1BHH O21  O1  O  0 1 N N N N N N 31.853 16.165 -7.773  6.299  2.897  -0.877 O21  A1BHH 24 
A1BHH O22  O2  O  0 1 N N N N N N 30.983 16.531 -5.711  7.035  0.675  -0.077 O22  A1BHH 25 
A1BHH O26  O3  O  0 1 N N N N N N 34.930 11.668 -10.087 0.963  -1.200 1.378  O26  A1BHH 26 
A1BHH S18  S1  S  0 1 N N N N N N 31.688 15.506 -6.476  6.018  1.651  -0.254 S18  A1BHH 27 
A1BHH CL01 CL1 CL 0 0 N N N N N N 36.485 6.270  -19.338 -8.480 2.108  -0.651 CL01 A1BHH 28 
A1BHH H031 H1  H  0 0 N N N N N N 33.859 6.927  -18.248 -7.536 1.030  1.839  H031 A1BHH 29 
A1BHH H041 H2  H  0 0 N N N N N N 33.197 8.173  -16.135 -5.494 -0.329 2.314  H041 A1BHH 30 
A1BHH H092 H3  H  0 0 N N N N N N 35.646 8.747  -12.379 -2.594 -0.309 -1.148 H092 A1BHH 31 
A1BHH H091 H4  H  0 0 N N N N N N 36.943 9.135  -13.561 -3.667 -1.671 -1.552 H091 A1BHH 32 
A1BHH H102 H5  H  0 0 N N N N N N 36.587 10.886 -11.759 -2.240 -3.225 -0.310 H102 A1BHH 33 
A1BHH H101 H6  H  0 0 N N N N N N 36.448 11.502 -13.441 -1.225 -2.313 -1.456 H101 A1BHH 34 
A1BHH H132 H7  H  0 0 N N N N N N 32.088 11.661 -11.542 0.806  -3.041 -1.064 H132 A1BHH 35 
A1BHH H131 H8  H  0 0 N N N N N N 32.691 13.290 -11.084 0.597  -1.376 -1.656 H131 A1BHH 36 
A1BHH H151 H9  H  0 0 N N N N N N 31.713 14.083 -9.104  2.370  0.264  -1.404 H151 A1BHH 37 
A1BHH H191 H10 H  0 0 N N N N N N 33.932 16.015 -5.686  4.845  0.939  1.724  H191 A1BHH 38 
A1BHH H192 H11 H  0 0 N N N N N N 33.816 14.337 -6.315  4.192  2.467  1.087  H192 A1BHH 39 
A1BHH H201 H12 H  0 0 N N N N N N 34.061 14.350 -3.832  6.885  2.126  2.482  H201 A1BHH 40 
A1BHH H202 H13 H  0 0 N N N N N N 32.583 15.361 -3.693  6.232  3.655  1.845  H202 A1BHH 41 
A1BHH H203 H14 H  0 0 N N N N N N 32.467 13.683 -4.322  5.424  2.841  3.206  H203 A1BHH 42 
A1BHH H231 H15 H  0 0 N N N N N N 30.840 11.518 -5.778  6.265  -1.174 -0.378 H231 A1BHH 43 
A1BHH H241 H16 H  0 0 N N N N N N 31.689 9.578  -7.063  5.296  -3.358 0.214  H241 A1BHH 44 
A1BHH H251 H17 H  0 0 N N N N N N 32.552 9.887  -9.366  2.872  -3.728 0.007  H251 A1BHH 45 
A1BHH H272 H18 H  0 0 N N N N N N 32.885 11.792 -13.286 -1.014 -0.882 2.482  H272 A1BHH 46 
A1BHH H271 H19 H  0 0 N N N N N N 34.341 11.987 -14.319 -2.099 -2.283 2.290  H271 A1BHH 47 
A1BHH H282 H20 H  0 0 N N N N N N 33.069 9.367  -13.375 -3.458 -0.247 2.377  H282 A1BHH 48 
A1BHH H281 H21 H  0 0 N N N N N N 33.117 10.009 -15.052 -2.475 0.505  1.098  H281 A1BHH 49 
A1BHH H171 H22 H  0 0 N N N N N N 30.541 13.769 -5.669  4.667  1.362  -2.092 H171 A1BHH 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 
A1BHH C02 CL01 SING N N 1  
A1BHH C04 C03  DOUB Y N 2  
A1BHH C03 C02  SING Y N 3  
A1BHH N05 C02  DOUB Y N 4  
A1BHH N06 N05  SING Y N 5  
A1BHH C07 N06  DOUB Y N 6  
A1BHH N08 C07  SING N N 7  
A1BHH C09 N08  SING N N 8  
A1BHH C10 C09  SING N N 9  
A1BHH N11 C10  SING N N 10 
A1BHH C14 C13  SING N N 11 
A1BHH C15 C14  DOUB Y N 12 
A1BHH C16 C15  SING Y N 13 
A1BHH S18 N17  SING N N 14 
A1BHH C20 C19  SING N N 15 
A1BHH C19 S18  SING N N 16 
A1BHH O21 S18  DOUB N N 17 
A1BHH O22 S18  DOUB N N 18 
A1BHH N17 C16  SING N N 19 
A1BHH C23 C16  DOUB Y N 20 
A1BHH C24 C23  SING Y N 21 
A1BHH C25 C24  DOUB Y N 22 
A1BHH C13 C12  SING N N 23 
A1BHH O26 C12  DOUB N N 24 
A1BHH C12 N11  SING N N 25 
A1BHH C27 N11  SING N N 26 
A1BHH C28 C27  SING N N 27 
A1BHH C04 C07  SING Y N 28 
A1BHH N08 C28  SING N N 29 
A1BHH C14 C25  SING Y N 30 
A1BHH C03 H031 SING N N 31 
A1BHH C04 H041 SING N N 32 
A1BHH C09 H092 SING N N 33 
A1BHH C09 H091 SING N N 34 
A1BHH C10 H102 SING N N 35 
A1BHH C10 H101 SING N N 36 
A1BHH C13 H132 SING N N 37 
A1BHH C13 H131 SING N N 38 
A1BHH C15 H151 SING N N 39 
A1BHH C19 H191 SING N N 40 
A1BHH C19 H192 SING N N 41 
A1BHH C20 H201 SING N N 42 
A1BHH C20 H202 SING N N 43 
A1BHH C20 H203 SING N N 44 
A1BHH C23 H231 SING N N 45 
A1BHH C24 H241 SING N N 46 
A1BHH C25 H251 SING N N 47 
A1BHH C27 H272 SING N N 48 
A1BHH C27 H271 SING N N 49 
A1BHH C28 H282 SING N N 50 
A1BHH C28 H281 SING N N 51 
A1BHH N17 H171 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 
A1BHH SMILES           ACDLabs              14.52   "O=C(Cc1cccc(NS(=O)(=O)CC)c1)N1CCN(CC1)c1ccc(Cl)nn1"                                                                                      
A1BHH InChI            InChI                1.06    "InChI=1S/C18H22ClN5O3S/c1-2-28(26,27)22-15-5-3-4-14(12-15)13-18(25)24-10-8-23(9-11-24)17-7-6-16(19)20-21-17/h3-7,12,22H,2,8-11,13H2,1H3" 
A1BHH InChIKey         InChI                1.06    QWBLJAQSBVDGFG-UHFFFAOYSA-N                                                                                                               
A1BHH SMILES_CANONICAL CACTVS               3.385   "CC[S](=O)(=O)Nc1cccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c1"                                                                                    
A1BHH SMILES           CACTVS               3.385   "CC[S](=O)(=O)Nc1cccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)c1"                                                                                    
A1BHH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)Nc1cccc(c1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl"                                                                                      
A1BHH SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)Nc1cccc(c1)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 
A1BHH "SYSTEMATIC NAME" ACDLabs              14.52   "N-(3-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide"                  
A1BHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]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 
A1BHH "Create component" 2024-11-14 RCSB 
A1BHH "Initial release"  2025-11-19 RCSB 
# 
