data_A1BHG
# 
_chem_comp.id                                    A1BHG 
_chem_comp.name                                  "N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-2-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                     2024-11-14 
_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                        441.907 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHG 
_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        9ECG 
_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 
A1BHG C10  C1  C  0 1 N N N N N N 35.639 10.755 -12.778 -2.192 -1.224 1.454  C10  A1BHG 1  
A1BHG C12  C2  C  0 1 N N N N N N 34.052 10.765 -10.803 -0.244 -1.337 -0.031 C12  A1BHG 2  
A1BHG C13  C3  C  0 1 N N N N N N 32.608 10.537 -10.360 0.606  -0.785 1.084  C13  A1BHG 3  
A1BHG C14  C4  C  0 1 Y N N N N N 32.130 11.443 -9.224  2.032  -0.658 0.613  C14  A1BHG 4  
A1BHG C15  C5  C  0 1 Y N N N N N 31.974 10.923 -7.950  2.908  -1.716 0.773  C15  A1BHG 5  
A1BHG C16  C6  C  0 1 Y N N N N N 31.533 11.739 -6.920  4.217  -1.602 0.341  C16  A1BHG 6  
A1BHG C18  C7  C  0 1 Y N N N N N 31.245 13.072 -7.162  4.651  -0.422 -0.253 C18  A1BHG 7  
A1BHG C02  C8  C  0 1 Y N N N N N 36.044 6.947  -17.945 -7.786 1.088  -0.114 C02  A1BHG 8  
A1BHG C03  C9  C  0 1 Y N N N N N 34.698 7.218  -17.701 -7.651 -0.052 -0.897 C03  A1BHG 9  
A1BHG C04  C10 C  0 1 Y N N N N N 34.331 7.890  -16.508 -6.474 -0.775 -0.797 C04  A1BHG 10 
A1BHG C07  C11 C  0 1 Y N N N N N 35.372 8.242  -15.648 -5.496 -0.312 0.085  C07  A1BHG 11 
A1BHG C09  C12 C  0 1 N N N N N N 36.094 9.463  -13.456 -3.418 -0.342 1.197  C09  A1BHG 12 
A1BHG C22  C13 C  0 1 N N N N N N 33.010 15.322 -4.896  6.748  1.522  1.208  C22  A1BHG 13 
A1BHG C23  C14 C  0 1 N N N N N N 34.054 14.714 -5.831  7.453  2.858  1.454  C23  A1BHG 14 
A1BHG C25  C15 C  0 1 Y N N N N N 31.394 13.590 -8.440  3.767  0.637  -0.411 C25  A1BHG 15 
A1BHG C26  C16 C  0 1 Y N N N N N 31.835 12.775 -9.473  2.460  0.515  0.018  C26  A1BHG 16 
A1BHG C28  C17 C  0 1 N N N N N N 33.379 10.241 -13.151 -2.410 -2.075 -0.912 C28  A1BHG 17 
A1BHG C29  C18 C  0 1 N N N N N N 33.715 8.894  -13.778 -3.628 -1.160 -1.076 C29  A1BHG 18 
A1BHG F17  F1  F  0 1 N N N N N N 31.385 11.234 -5.662  5.073  -2.635 0.497  F17  A1BHG 19 
A1BHG N05  N1  N  0 1 Y N N N N N 36.941 7.322  -17.069 -6.807 1.455  0.689  N05  A1BHG 20 
A1BHG N06  N2  N  0 1 Y N N N N N 36.612 7.953  -15.945 -5.716 0.787  0.790  N06  A1BHG 21 
A1BHG N08  N3  N  0 1 N N N N N N 35.067 8.929  -14.409 -4.296 -1.003 0.222  N08  A1BHG 22 
A1BHG N11  N4  N  0 1 N N N N N N 34.360 10.600 -12.212 -1.562 -1.538 0.163  N11  A1BHG 23 
A1BHG N19  N5  N  0 1 N N N N N N 30.773 13.907 -6.067  5.974  -0.302 -0.691 N19  A1BHG 24 
A1BHG O21  O1  O  0 1 N N N N N N 30.467 16.259 -4.969  5.924  2.060  -1.272 O21  A1BHG 25 
A1BHG O24  O2  O  0 1 N N N N N N 31.519 16.269 -6.969  8.079  0.874  -1.012 O24  A1BHG 26 
A1BHG O27  O3  O  0 1 N N N N N N 34.894 11.059 -10.025 0.259  -1.601 -1.103 O27  A1BHG 27 
A1BHG S20  S1  S  0 1 N N N N N N 31.412 15.461 -5.753  6.758  1.151  -0.568 S20  A1BHG 28 
A1BHG CL01 CL1 CL 0 0 N N N N N N 36.550 6.108  -19.433 -9.240 2.033  -0.199 CL01 A1BHG 29 
A1BHG H102 H1  H  0 0 N N N N N N 36.355 11.017 -11.985 -1.483 -0.691 2.087  H102 A1BHG 30 
A1BHG H101 H2  H  0 0 N N N N N N 35.607 11.562 -13.525 -2.500 -2.146 1.947  H101 A1BHG 31 
A1BHG H132 H3  H  0 0 N N N N N N 32.514 9.493  -10.026 0.231  0.196  1.376  H132 A1BHG 32 
A1BHG H131 H4  H  0 0 N N N N N N 31.954 10.705 -11.228 0.565  -1.459 1.940  H131 A1BHG 33 
A1BHG H151 H5  H  0 0 N N N N N N 32.196 9.883  -7.759  2.570  -2.631 1.235  H151 A1BHG 34 
A1BHG H031 H6  H  0 0 N N N N N N 33.943 6.919  -18.413 -8.441 -0.366 -1.563 H031 A1BHG 35 
A1BHG H041 H7  H  0 0 N N N N N N 33.301 8.117  -16.277 -6.317 -1.669 -1.382 H041 A1BHG 36 
A1BHG H092 H8  H  0 0 N N N N N N 36.286 8.706  -12.682 -3.960 -0.191 2.131  H092 A1BHG 37 
A1BHG H091 H9  H  0 0 N N N N N N 37.022 9.663  -14.011 -3.096 0.622  0.803  H091 A1BHG 38 
A1BHG H222 H10 H  0 0 N N N N N N 32.894 14.678 -4.012  7.269  0.731  1.747  H222 A1BHG 39 
A1BHG H221 H11 H  0 0 N N N N N N 33.342 16.322 -4.580  5.719  1.584  1.560  H221 A1BHG 40 
A1BHG H232 H12 H  0 0 N N N N N N 35.016 14.634 -5.304  8.483  2.795  1.101  H232 A1BHG 41 
A1BHG H231 H13 H  0 0 N N N N N N 33.725 13.713 -6.147  6.932  3.648  0.914  H231 A1BHG 42 
A1BHG H233 H14 H  0 0 N N N N N N 34.173 15.357 -6.716  7.447  3.080  2.520  H233 A1BHG 43 
A1BHG H251 H15 H  0 0 N N N N N N 31.167 14.628 -8.631  4.101  1.555  -0.872 H251 A1BHG 44 
A1BHG H261 H16 H  0 0 N N N N N N 31.948 13.177 -10.469 1.771  1.337  -0.109 H261 A1BHG 45 
A1BHG H282 H17 H  0 0 N N N N N N 32.403 10.174 -12.648 -2.740 -3.080 -0.650 H282 A1BHG 46 
A1BHG H281 H18 H  0 0 N N N N N N 33.334 11.007 -13.939 -1.844 -2.107 -1.843 H281 A1BHG 47 
A1BHG H291 H19 H  0 0 N N N N N N 33.701 8.119  -12.998 -3.303 -0.184 -1.439 H291 A1BHG 48 
A1BHG H292 H20 H  0 0 N N N N N N 32.964 8.656  -14.546 -4.321 -1.602 -1.792 H292 A1BHG 49 
A1BHG H191 H21 H  0 0 N N N N N N 30.914 13.375 -5.232  6.432  -1.070 -1.066 H191 A1BHG 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 
A1BHG C02 CL01 SING N N 1  
A1BHG C04 C03  DOUB Y N 2  
A1BHG C03 C02  SING Y N 3  
A1BHG N05 C02  DOUB Y N 4  
A1BHG N06 N05  SING Y N 5  
A1BHG C07 N06  DOUB Y N 6  
A1BHG N08 C07  SING N N 7  
A1BHG C09 N08  SING N N 8  
A1BHG C10 C09  SING N N 9  
A1BHG N11 C10  SING N N 10 
A1BHG C14 C13  SING N N 11 
A1BHG C15 C14  DOUB Y N 12 
A1BHG C16 C15  SING Y N 13 
A1BHG F17 C16  SING N N 14 
A1BHG C18 C16  DOUB Y N 15 
A1BHG S20 N19  SING N N 16 
A1BHG O21 S20  DOUB N N 17 
A1BHG C23 C22  SING N N 18 
A1BHG C22 S20  SING N N 19 
A1BHG O24 S20  DOUB N N 20 
A1BHG N19 C18  SING N N 21 
A1BHG C25 C18  SING Y N 22 
A1BHG C26 C25  DOUB Y N 23 
A1BHG C13 C12  SING N N 24 
A1BHG O27 C12  DOUB N N 25 
A1BHG C12 N11  SING N N 26 
A1BHG C28 N11  SING N N 27 
A1BHG C29 C28  SING N N 28 
A1BHG C04 C07  SING Y N 29 
A1BHG N08 C29  SING N N 30 
A1BHG C14 C26  SING Y N 31 
A1BHG C10 H102 SING N N 32 
A1BHG C10 H101 SING N N 33 
A1BHG C13 H132 SING N N 34 
A1BHG C13 H131 SING N N 35 
A1BHG C15 H151 SING N N 36 
A1BHG C03 H031 SING N N 37 
A1BHG C04 H041 SING N N 38 
A1BHG C09 H092 SING N N 39 
A1BHG C09 H091 SING N N 40 
A1BHG C22 H222 SING N N 41 
A1BHG C22 H221 SING N N 42 
A1BHG C23 H232 SING N N 43 
A1BHG C23 H231 SING N N 44 
A1BHG C23 H233 SING N N 45 
A1BHG C25 H251 SING N N 46 
A1BHG C26 H261 SING N N 47 
A1BHG C28 H282 SING N N 48 
A1BHG C28 H281 SING N N 49 
A1BHG C29 H291 SING N N 50 
A1BHG C29 H292 SING N N 51 
A1BHG N19 H191 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 
A1BHG SMILES           ACDLabs              14.52   "O=C(Cc1ccc(NS(=O)(=O)CC)c(F)c1)N1CCN(CC1)c1ccc(Cl)nn1"                                                                                       
A1BHG InChI            InChI                1.06    "InChI=1S/C18H21ClFN5O3S/c1-2-29(27,28)23-15-4-3-13(11-14(15)20)12-18(26)25-9-7-24(8-10-25)17-6-5-16(19)21-22-17/h3-6,11,23H,2,7-10,12H2,1H3" 
A1BHG InChIKey         InChI                1.06    HPXFKNAPMISREJ-UHFFFAOYSA-N                                                                                                                   
A1BHG SMILES_CANONICAL CACTVS               3.385   "CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1F"                                                                                       
A1BHG SMILES           CACTVS               3.385   "CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1F"                                                                                       
A1BHG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)Nc1ccc(cc1F)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl"                                                                                         
A1BHG SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)Nc1ccc(cc1F)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 
A1BHG "SYSTEMATIC NAME" ACDLabs              14.52   "N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}-2-fluorophenyl)ethanesulfonamide"                      
A1BHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]-2-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 
A1BHG "Create component" 2024-11-14 RCSB 
A1BHG "Initial release"  2025-11-19 RCSB 
# 
