data_A1BPZ
# 
_chem_comp.id                                    A1BPZ 
_chem_comp.name                                  "(3S)-1-{[2-(sulfamoylmethyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        339.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPZ 
_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        7HYP 
_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 
A1BPZ N1  N1  N 0 1 N N N N N N 10.137 14.622 22.323 1.788  0.609  0.806  N1  A1BPZ 1  
A1BPZ C4  C1  C 0 1 N N N N N N 11.280 15.212 23.036 1.902  -0.282 1.968  C4  A1BPZ 2  
A1BPZ C5  C2  C 0 1 N N N N N N 9.396  13.581 22.761 0.586  1.080  0.417  C5  A1BPZ 3  
A1BPZ C6  C3  C 0 1 N N N N N N 9.876  12.889 24.025 -0.656 0.693  1.177  C6  A1BPZ 4  
A1BPZ C7  C4  C 0 1 Y N N N N N 8.755  12.593 24.998 -1.857 1.348  0.544  C7  A1BPZ 5  
A1BPZ C8  C5  C 0 1 Y N N N N N 8.507  11.267 25.349 -2.328 2.550  1.036  C8  A1BPZ 6  
A1BPZ C10 C6  C 0 1 Y N N N N N 6.801  11.948 26.883 -4.059 2.549  -0.618 C10 A1BPZ 7  
A1BPZ C13 C7  C 0 1 N N N N N N 8.239  15.074 25.330 -1.965 -0.559 -1.075 C13 A1BPZ 8  
A1BPZ O3  O1  O 0 1 N N N N N N 10.642 15.398 26.307 -2.376 -1.992 1.138  O3  A1BPZ 9  
A1BPZ S   S1  S 0 1 N N N N N N 9.302  15.833 26.551 -2.786 -1.933 -0.221 S   A1BPZ 10 
A1BPZ O2  O2  O 0 1 N N N N N N 8.705  15.632 27.834 -4.161 -1.990 -0.576 O2  A1BPZ 11 
A1BPZ N2  N2  N 0 1 N N N N N N 9.203  17.397 26.197 -2.132 -3.293 -0.904 N2  A1BPZ 12 
A1BPZ C12 C8  C 0 1 Y N N N N N 7.997  13.611 25.605 -2.483 0.749  -0.534 C12 A1BPZ 13 
A1BPZ C11 C9  C 0 1 Y N N N N N 7.018  13.269 26.538 -3.584 1.349  -1.115 C11 A1BPZ 14 
A1BPZ C9  C10 C 0 1 Y N N N N N 7.546  10.951 26.294 -3.430 3.151  0.455  C9  A1BPZ 15 
A1BPZ O1  O3  O 0 1 N N N N N N 8.388  13.213 22.176 0.505  1.815  -0.544 O1  A1BPZ 16 
A1BPZ C3  C11 C 0 1 N N N N N N 12.560 15.037 22.229 2.655  -1.548 1.547  C3  A1BPZ 17 
A1BPZ C2  C12 C 0 1 N N N N N N 12.387 15.579 20.807 3.995  -1.156 0.922  C2  A1BPZ 18 
A1BPZ C14 C13 C 0 1 N N N N N N 9.909  15.220 21.004 3.009  0.982  0.079  C14 A1BPZ 19 
A1BPZ C1  C14 C 0 1 N N S N N N 11.141 14.988 20.125 3.749  -0.303 -0.324 C1  A1BPZ 20 
A1BPZ C   C15 C 0 1 N N N N N N 10.973 15.524 18.714 5.068  0.056  -0.957 C   A1BPZ 21 
A1BPZ O   O4  O 0 1 N N N N N N 10.466 16.630 18.510 6.105  -0.331 -0.461 O   A1BPZ 22 
A1BPZ N   N3  N 0 1 N N N N N N 11.393 14.729 17.738 5.097  0.808  -2.076 N   A1BPZ 23 
A1BPZ H8  H1  H 0 1 N N N N N N 11.395 14.714 24.010 2.451  0.222  2.763  H8  A1BPZ 24 
A1BPZ H7  H2  H 0 1 N N N N N N 11.094 16.285 23.192 0.906  -0.548 2.324  H7  A1BPZ 25 
A1BPZ H10 H3  H 0 1 N N N N N N 10.357 11.940 23.744 -0.777 -0.390 1.150  H10 A1BPZ 26 
A1BPZ H9  H4  H 0 1 N N N N N N 10.610 13.539 24.523 -0.567 1.023  2.212  H9  A1BPZ 27 
A1BPZ H11 H5  H 0 1 N N N N N N 9.072  10.476 24.878 -1.837 3.020  1.875  H11 A1BPZ 28 
A1BPZ H13 H6  H 0 1 N N N N N N 6.047  11.698 27.615 -4.919 3.019  -1.072 H13 A1BPZ 29 
A1BPZ H16 H7  H 0 1 N N N N N N 8.710  15.174 24.341 -0.889 -0.619 -0.910 H16 A1BPZ 30 
A1BPZ H15 H8  H 0 1 N N N N N N 7.272  15.598 25.330 -2.173 -0.618 -2.143 H15 A1BPZ 31 
A1BPZ H18 H9  H 0 1 N N N N N N 9.771  17.920 26.833 -2.051 -4.107 -0.383 H18 A1BPZ 32 
A1BPZ H17 H10 H 0 1 N N N N N N 9.524  17.548 25.262 -1.829 -3.275 -1.826 H17 A1BPZ 33 
A1BPZ H14 H11 H 0 1 N N N N N N 6.423  14.045 26.996 -4.076 0.879  -1.953 H14 A1BPZ 34 
A1BPZ H12 H12 H 0 1 N N N N N N 7.380  9.920  26.570 -3.798 4.090  0.840  H12 A1BPZ 35 
A1BPZ H6  H13 H 0 1 N N N N N N 12.811 13.967 22.179 2.831  -2.175 2.422  H6  A1BPZ 36 
A1BPZ H5  H14 H 0 1 N N N N N N 13.376 15.582 22.726 2.061  -2.099 0.818  H5  A1BPZ 37 
A1BPZ H4  H15 H 0 1 N N N N N N 13.276 15.318 20.215 4.579  -0.584 1.644  H4  A1BPZ 38 
A1BPZ H3  H16 H 0 1 N N N N N N 12.285 16.673 20.852 4.544  -2.056 0.644  H3  A1BPZ 39 
A1BPZ H20 H17 H 0 1 N N N N N N 9.030  14.753 20.536 2.744  1.548  -0.814 H20 A1BPZ 40 
A1BPZ H19 H18 H 0 1 N N N N N N 9.735  16.300 21.115 3.646  1.589  0.722  H19 A1BPZ 41 
A1BPZ H   H19 H 0 1 N N N N N N 11.293 13.901 20.051 3.144  -0.865 -1.036 H   A1BPZ 42 
A1BPZ H1  H20 H 0 1 N N N N N N 11.305 15.018 16.785 4.268  1.118  -2.473 H1  A1BPZ 43 
A1BPZ H2  H21 H 0 1 N N N N N N 11.798 13.841 17.956 5.946  1.039  -2.483 H2  A1BPZ 44 
# 
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 
A1BPZ N   C   SING N N 1  
A1BPZ O   C   DOUB N N 2  
A1BPZ C   C1  SING N N 3  
A1BPZ C1  C2  SING N N 4  
A1BPZ C2  C3  SING N N 5  
A1BPZ C3  C4  SING N N 6  
A1BPZ C4  N1  SING N N 7  
A1BPZ N1  C5  SING N N 8  
A1BPZ O1  C5  DOUB N N 9  
A1BPZ C5  C6  SING N N 10 
A1BPZ C6  C7  SING N N 11 
A1BPZ C7  C8  DOUB Y N 12 
A1BPZ C8  C9  SING Y N 13 
A1BPZ C9  C10 DOUB Y N 14 
A1BPZ C10 C11 SING Y N 15 
A1BPZ C11 C12 DOUB Y N 16 
A1BPZ C7  C12 SING Y N 17 
A1BPZ C12 C13 SING N N 18 
A1BPZ C13 S   SING N N 19 
A1BPZ N2  S   SING N N 20 
A1BPZ O2  S   DOUB N N 21 
A1BPZ S   O3  DOUB N N 22 
A1BPZ C14 N1  SING N N 23 
A1BPZ C1  C14 SING N N 24 
A1BPZ C4  H8  SING N N 25 
A1BPZ C4  H7  SING N N 26 
A1BPZ C6  H10 SING N N 27 
A1BPZ C6  H9  SING N N 28 
A1BPZ C8  H11 SING N N 29 
A1BPZ C10 H13 SING N N 30 
A1BPZ C13 H16 SING N N 31 
A1BPZ C13 H15 SING N N 32 
A1BPZ N2  H18 SING N N 33 
A1BPZ N2  H17 SING N N 34 
A1BPZ C11 H14 SING N N 35 
A1BPZ C9  H12 SING N N 36 
A1BPZ C3  H6  SING N N 37 
A1BPZ C3  H5  SING N N 38 
A1BPZ C2  H4  SING N N 39 
A1BPZ C2  H3  SING N N 40 
A1BPZ C14 H20 SING N N 41 
A1BPZ C14 H19 SING N N 42 
A1BPZ C1  H   SING N N 43 
A1BPZ N   H1  SING N N 44 
A1BPZ N   H2  SING N N 45 
# 
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 
A1BPZ SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1CS(N)(=O)=O)N1CCCC(C1)C(N)=O"                                                                                                        
A1BPZ InChI            InChI                1.06    "InChI=1S/C15H21N3O4S/c16-15(20)12-6-3-7-18(9-12)14(19)8-11-4-1-2-5-13(11)10-23(17,21)22/h1-2,4-5,12H,3,6-10H2,(H2,16,20)(H2,17,21,22)/t12-/m0/s1" 
A1BPZ InChIKey         InChI                1.06    FCIDCAMVGTXVQD-LBPRGKRZSA-N                                                                                                                        
A1BPZ SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2C[S](N)(=O)=O"                                                                                                  
A1BPZ SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2C[S](N)(=O)=O"                                                                                                   
A1BPZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N)CS(=O)(=O)N"                                                                                               
A1BPZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCCC(C2)C(=O)N)CS(=O)(=O)N"                                                                                                    
# 
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 
A1BPZ "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(sulfamoylmethyl)phenyl]acetyl}piperidine-3-carboxamide"        
A1BPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-(sulfamoylmethyl)phenyl]ethanoyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BPZ "Create component" 2025-01-13 RCSB 
A1BPZ "Initial release"  2025-02-26 RCSB 
# 
