data_A1BF0
# 
_chem_comp.id                                    A1BF0 
_chem_comp.name                                  "N-[(3S)-1-propanoylpiperidin-3-yl]methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        234.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BF0 
_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        7HO3 
_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 
A1BF0 N1  N1  N 0 1 N N N N N N -45.654 -5.402 -27.808 -1.799 -0.364 -0.447 N1  A1BF0 1  
A1BF0 C4  C1  C 0 1 N N N N N N -47.089 -5.682 -27.844 -2.207 -1.768 -0.304 C4  A1BF0 2  
A1BF0 C5  C2  C 0 1 N N N N N N -47.605 -6.013 -26.455 -1.188 -2.491 0.582  C5  A1BF0 3  
A1BF0 C6  C3  C 0 1 N N N N N N -47.402 -4.842 -25.492 0.214  -2.300 -0.001 C6  A1BF0 4  
A1BF0 C7  C4  C 0 1 N N R N N N -46.452 -3.798 -26.072 0.562  -0.809 -0.021 C7  A1BF0 5  
A1BF0 C8  C5  C 0 1 N N N N N N -45.261 -4.399 -26.821 -0.438 -0.068 -0.914 C8  A1BF0 6  
A1BF0 C1  C6  C 0 1 N N N N N N -42.498 -6.593 -27.610 -4.818 1.615  0.566  C1  A1BF0 7  
A1BF0 C2  C7  C 0 1 N N N N N N -43.297 -5.671 -28.488 -4.054 0.314  0.312  C2  A1BF0 8  
A1BF0 C3  C8  C 0 1 N N N N N N -44.744 -6.098 -28.514 -2.659 0.633  -0.160 C3  A1BF0 9  
A1BF0 C9  C9  C 0 1 N N N N N N -46.810 -3.174 -22.530 3.172  0.108  1.776  C9  A1BF0 10 
A1BF0 N2  N2  N 0 1 N N N N N N -45.895 -2.860 -25.083 1.916  -0.630 -0.550 N2  A1BF0 11 
A1BF0 O1  O1  O 0 1 N N N N N N -45.062 -7.130 -29.094 -2.310 1.789  -0.282 O1  A1BF0 12 
A1BF0 O2  O2  O 0 1 N N N N N N -44.472 -3.950 -23.228 2.080  1.741  -0.029 O2  A1BF0 13 
A1BF0 O3  O3  O 0 1 N N N N N N -45.012 -1.523 -23.198 4.086  0.461  -0.706 O3  A1BF0 14 
A1BF0 S1  S1  S 0 1 N N N N N N -45.388 -2.868 -23.498 2.885  0.573  0.046  S1  A1BF0 15 
A1BF0 H7  H1  H 0 1 N N N N N N -47.620 -4.798 -28.226 -3.193 -1.817 0.159  H7  A1BF0 16 
A1BF0 H6  H2  H 0 1 N N N N N N -47.274 -6.537 -28.511 -2.239 -2.241 -1.286 H6  A1BF0 17 
A1BF0 H8  H3  H 0 1 N N N N N N -48.679 -6.243 -26.517 -1.222 -2.076 1.589  H8  A1BF0 18 
A1BF0 H9  H4  H 0 1 N N N N N N -47.063 -6.890 -26.071 -1.425 -3.554 0.617  H9  A1BF0 19 
A1BF0 H10 H5  H 0 1 N N N N N N -48.375 -4.369 -25.295 0.939  -2.833 0.614  H10 A1BF0 20 
A1BF0 H11 H6  H 0 1 N N N N N N -46.982 -5.223 -24.550 0.242  -2.693 -1.018 H11 A1BF0 21 
A1BF0 H12 H7  H 0 1 N N N N N N -47.027 -3.210 -26.802 0.511  -0.410 0.992  H12 A1BF0 22 
A1BF0 H13 H8  H 0 1 N N N N N N -44.727 -3.588 -27.339 -0.325 -0.402 -1.945 H13 A1BF0 23 
A1BF0 H14 H9  H 0 1 N N N N N N -44.589 -4.872 -26.089 -0.256 1.005  -0.854 H14 A1BF0 24 
A1BF0 H1  H10 H 0 1 N N N N N N -41.446 -6.271 -27.600 -5.826 1.384  0.907  H1  A1BF0 25 
A1BF0 H3  H11 H 0 1 N N N N N N -42.900 -6.564 -26.586 -4.300 2.197  1.329  H3  A1BF0 26 
A1BF0 H2  H12 H 0 1 N N N N N N -42.563 -7.619 -28.001 -4.870 2.191  -0.358 H2  A1BF0 27 
A1BF0 H5  H13 H 0 1 N N N N N N -43.228 -4.646 -28.096 -4.002 -0.263 1.236  H5  A1BF0 28 
A1BF0 H4  H14 H 0 1 N N N N N N -42.891 -5.701 -29.510 -4.571 -0.269 -0.451 H4  A1BF0 29 
A1BF0 H17 H15 H 0 1 N N N N N N -46.533 -3.190 -21.466 3.661  -0.866 1.814  H17 A1BF0 30 
A1BF0 H18 H16 H 0 1 N N N N N N -47.550 -2.379 -22.704 3.809  0.853  2.252  H18 A1BF0 31 
A1BF0 H16 H17 H 0 1 N N N N N N -47.243 -4.145 -22.811 2.218  0.056  2.301  H16 A1BF0 32 
A1BF0 H15 H18 H 0 1 N N N N N N -45.079 -2.527 -25.556 2.245  -1.216 -1.250 H15 A1BF0 33 
# 
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 
A1BF0 C1 C2  SING N N 1  
A1BF0 C2 C3  SING N N 2  
A1BF0 C3 O1  DOUB N N 3  
A1BF0 C3 N1  SING N N 4  
A1BF0 N1 C4  SING N N 5  
A1BF0 C4 C5  SING N N 6  
A1BF0 C5 C6  SING N N 7  
A1BF0 C6 C7  SING N N 8  
A1BF0 C7 C8  SING N N 9  
A1BF0 C7 N2  SING N N 10 
A1BF0 N2 S1  SING N N 11 
A1BF0 S1 O2  DOUB N N 12 
A1BF0 S1 O3  DOUB N N 13 
A1BF0 S1 C9  SING N N 14 
A1BF0 N1 C8  SING N N 15 
A1BF0 C4 H7  SING N N 16 
A1BF0 C4 H6  SING N N 17 
A1BF0 C5 H8  SING N N 18 
A1BF0 C5 H9  SING N N 19 
A1BF0 C6 H10 SING N N 20 
A1BF0 C6 H11 SING N N 21 
A1BF0 C7 H12 SING N N 22 
A1BF0 C8 H13 SING N N 23 
A1BF0 C8 H14 SING N N 24 
A1BF0 C1 H1  SING N N 25 
A1BF0 C1 H3  SING N N 26 
A1BF0 C1 H2  SING N N 27 
A1BF0 C2 H5  SING N N 28 
A1BF0 C2 H4  SING N N 29 
A1BF0 C9 H17 SING N N 30 
A1BF0 C9 H18 SING N N 31 
A1BF0 C9 H16 SING N N 32 
A1BF0 N2 H15 SING N N 33 
# 
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 
A1BF0 SMILES           ACDLabs              14.52   "O=C(CC)N1CCCC(NS(C)(=O)=O)C1"                                                   
A1BF0 InChI            InChI                1.06    "InChI=1S/C9H18N2O3S/c1-3-9(12)11-6-4-5-8(7-11)10-15(2,13)14/h8,10H,3-7H2,1-2H3" 
A1BF0 InChIKey         InChI                1.06    KKRXYIAKNUZOPG-UHFFFAOYSA-N                                                      
A1BF0 SMILES_CANONICAL CACTVS               3.385   "CCC(=O)N1CCC[C@H](C1)N[S](C)(=O)=O"                                             
A1BF0 SMILES           CACTVS               3.385   "CCC(=O)N1CCC[CH](C1)N[S](C)(=O)=O"                                              
A1BF0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CCC[C@H](C1)NS(=O)(=O)C"                                               
A1BF0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1CCCC(C1)NS(=O)(=O)C"                                                   
# 
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 
A1BF0 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(3S)-1-propanoylpiperidin-3-yl]methanesulfonamide"       
A1BF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(3~{R})-1-propanoylpiperidin-3-yl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BF0 "Create component" 2024-11-04 RCSB 
A1BF0 "Initial release"  2024-11-27 RCSB 
# 
