data_A1BDK
# 
_chem_comp.id                                    A1BDK 
_chem_comp.name                                  "1-(4-fluorobenzene-1-sulfonyl)piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 F N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        244.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDK 
_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        7HKG 
_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 
A1BDK N1  N1  N 0 1 N N N N N N -35.456 -45.198 -8.113  2.982  2.261  0.002  N1  A1BDK 1  
A1BDK C4  C1  C 0 1 Y N N N N N -38.224 -50.337 -8.214  -1.503 -0.299 -1.198 C4  A1BDK 2  
A1BDK C5  C2  C 0 1 Y N N N N N -39.549 -50.560 -8.543  -2.727 0.343  -1.199 C5  A1BDK 3  
A1BDK C6  C3  C 0 1 N N N N N N -36.684 -47.309 -7.716  2.372  0.252  1.263  C6  A1BDK 4  
A1BDK C7  C4  C 0 1 N N N N N N -36.140 -46.035 -7.109  2.304  1.782  1.215  C7  A1BDK 5  
A1BDK C8  C5  C 0 1 N N N N N N -35.739 -45.632 -9.500  2.305  1.785  -1.211 C8  A1BDK 6  
A1BDK N   N2  N 0 1 N N N N N N -35.657 -47.908 -8.586  1.838  -0.279 -0.000 N   A1BDK 7  
A1BDK C   C6  C 0 1 Y N N N N N -39.922 -50.456 -9.856  -3.342 0.660  0.000  C   A1BDK 8  
A1BDK O   O1  O 0 1 N N N N N N -35.414 -50.092 -7.479  0.764  -2.118 1.248  O   A1BDK 9  
A1BDK C1  C7  C 0 1 Y N N N N N -39.049 -50.139 -10.857 -2.730 0.335  1.199  C1  A1BDK 10 
A1BDK C2  C8  C 0 1 Y N N N N N -37.727 -49.895 -10.527 -1.506 -0.306 1.197  C2  A1BDK 11 
A1BDK C3  C9  C 0 1 Y N N N N N -37.326 -49.985 -9.204  -0.893 -0.623 -0.001 C3  A1BDK 12 
A1BDK C9  C10 C 0 1 N N N N N N -35.368 -47.082 -9.777  2.373  0.255  -1.262 C9  A1BDK 13 
A1BDK F   F1  F 0 1 N N N N N N -41.212 -50.719 -10.185 -4.539 1.288  0.001  F   A1BDK 14 
A1BDK O1  O2  O 0 1 N N N N N N -34.844 -49.846 -9.880  0.764  -2.115 -1.252 O1  A1BDK 15 
A1BDK S   S1  S 0 1 N N N N N N -35.684 -49.541 -8.766  0.664  -1.448 -0.001 S   A1BDK 16 
A1BDK H8  H1  H 0 1 N N N N N N -35.762 -44.252 -8.004  3.056  3.268  0.004  H8  A1BDK 17 
A1BDK H2  H3  H 0 1 N N N N N N -37.894 -50.437 -7.191  -1.025 -0.551 -2.133 H2  A1BDK 18 
A1BDK H3  H4  H 0 1 N N N N N N -40.273 -50.810 -7.781  -3.204 0.596  -2.134 H3  A1BDK 19 
A1BDK H5  H5  H 0 1 N N N N N N -37.581 -47.080 -8.310  3.408  -0.065 1.384  H5  A1BDK 20 
A1BDK H4  H6  H 0 1 N N N N N N -36.945 -48.016 -6.915  1.777  -0.115 2.099  H4  A1BDK 21 
A1BDK H6  H7  H 0 1 N N N N N N -36.974 -45.462 -6.677  2.797  2.196  2.094  H6  A1BDK 22 
A1BDK H7  H8  H 0 1 N N N N N N -35.424 -46.296 -6.316  1.262  2.100  1.198  H7  A1BDK 23 
A1BDK H9  H9  H 0 1 N N N N N N -36.815 -45.507 -9.690  1.262  2.102  -1.194 H9  A1BDK 24 
A1BDK H10 H10 H 0 1 N N N N N N -35.168 -44.990 -10.188 2.797  2.200  -2.090 H10 A1BDK 25 
A1BDK H   H11 H 0 1 N N N N N N -39.382 -50.080 -11.883 -3.209 0.583  2.135  H   A1BDK 26 
A1BDK H1  H12 H 0 1 N N N N N N -37.013 -49.636 -11.295 -1.028 -0.560 2.132  H1  A1BDK 27 
A1BDK H11 H13 H 0 1 N N N N N N -35.955 -47.453 -10.630 1.775  -0.111 -2.097 H11 A1BDK 28 
A1BDK H12 H14 H 0 1 N N N N N N -34.296 -47.146 -10.014 3.408  -0.062 -1.383 H12 A1BDK 29 
# 
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 
A1BDK F  C   SING N N 1  
A1BDK C  C1  DOUB Y N 2  
A1BDK C1 C2  SING Y N 3  
A1BDK C2 C3  DOUB Y N 4  
A1BDK C4 C3  SING Y N 5  
A1BDK C5 C4  DOUB Y N 6  
A1BDK C  C5  SING Y N 7  
A1BDK C3 S   SING N N 8  
A1BDK O  S   DOUB N N 9  
A1BDK S  O1  DOUB N N 10 
A1BDK N  S   SING N N 11 
A1BDK N  C6  SING N N 12 
A1BDK C6 C7  SING N N 13 
A1BDK C7 N1  SING N N 14 
A1BDK N1 C8  SING N N 15 
A1BDK C8 C9  SING N N 16 
A1BDK C9 N   SING N N 17 
A1BDK N1 H8  SING N N 18 
A1BDK C4 H2  SING N N 19 
A1BDK C5 H3  SING N N 20 
A1BDK C6 H5  SING N N 21 
A1BDK C6 H4  SING N N 22 
A1BDK C7 H6  SING N N 23 
A1BDK C7 H7  SING N N 24 
A1BDK C8 H9  SING N N 25 
A1BDK C8 H10 SING N N 26 
A1BDK C1 H   SING N N 27 
A1BDK C2 H1  SING N N 28 
A1BDK C9 H11 SING N N 29 
A1BDK C9 H12 SING N N 30 
# 
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 
A1BDK SMILES           ACDLabs              14.52   "O=S(=O)(c1ccc(F)cc1)N1CCNCC1"                                                      
A1BDK InChI            InChI                1.06    "InChI=1S/C10H13FN2O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8H2" 
A1BDK InChIKey         InChI                1.06    KKDHOKJGLSITHN-UHFFFAOYSA-N                                                         
A1BDK SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(cc1)[S](=O)(=O)N2CCNCC2"                                                    
A1BDK SMILES           CACTVS               3.385   "Fc1ccc(cc1)[S](=O)(=O)N2CCNCC2"                                                    
A1BDK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1F)S(=O)(=O)N2CCNCC2"                                                      
A1BDK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1F)S(=O)(=O)N2CCNCC2"                                                      
# 
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 
A1BDK "SYSTEMATIC NAME" ACDLabs              14.52   "1-(4-fluorobenzene-1-sulfonyl)piperazine" 
A1BDK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(4-fluorophenyl)sulfonylpiperazine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDK "Create component" 2024-10-15 RCSB 
A1BDK "Initial release"  2024-10-30 RCSB 
# 
