data_A1B57
# 
_chem_comp.id                                    A1B57 
_chem_comp.name                                  "(3S)-1-[(5-chloro-2-methoxyphenyl)sulfamoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 Cl 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                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        347.818 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B57 
_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        7I7Q 
_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 
A1B57 N1  N1  N  0 1 N N N N N N 9.865  13.660 22.444 -1.211 -1.210 0.097  N1  A1B57 1  
A1B57 C4  C1  C  0 1 Y N N N N N 9.448  9.153  23.939 2.140  1.883  0.311  C4  A1B57 2  
A1B57 C5  C2  C  0 1 Y N N N N N 9.537  10.529 23.931 1.569  0.738  0.835  C5  A1B57 3  
A1B57 C6  C3  C  0 1 Y N N N N N 8.716  11.266 24.778 1.889  -0.502 0.302  C6  A1B57 4  
A1B57 C7  C4  C  0 1 N N N N N N 10.944 14.239 23.273 -1.774 -2.237 -0.791 C7  A1B57 5  
A1B57 C8  C5  C  0 1 N N N N N N 12.293 14.125 22.571 -3.292 -2.046 -0.866 C8  A1B57 6  
A1B57 C10 C6  C  0 1 N N S N N N 11.078 14.041 20.344 -3.042 0.365  -0.252 C10 A1B57 7  
A1B57 O3  O1  O  0 1 N N N N N N 10.643 15.698 18.658 -2.484 2.577  -0.858 O3  A1B57 8  
A1B57 C11 C7  C  0 1 N N N N N N 11.032 14.554 18.914 -3.374 1.778  -0.656 C11 A1B57 9  
A1B57 N2  N2  N  0 1 N N N N N N 11.400 13.698 17.975 -4.661 2.154  -0.794 N2  A1B57 10 
A1B57 C9  C8  C  0 1 N N N N N N 12.219 14.689 21.143 -3.601 -0.609 -1.292 C9  A1B57 11 
A1B57 C12 C9  C  0 1 N N N N N N 9.769  14.275 21.105 -1.521 0.201  -0.170 C12 A1B57 12 
A1B57 S   S1  S  0 1 N N N N N N 8.432  13.380 23.149 -0.251 -1.636 1.377  S   A1B57 13 
A1B57 O1  O2  O  0 1 N N N N N N 7.785  12.437 22.291 -0.331 -0.567 2.311  O1  A1B57 14 
A1B57 O2  O3  O  0 1 N N N N N N 7.821  14.654 23.362 -0.586 -2.978 1.701  O2  A1B57 15 
A1B57 N   N3  N  0 1 N N N N N N 8.670  12.688 24.641 1.312  -1.663 0.831  N   A1B57 16 
A1B57 C1  C10 C  0 1 Y N N N N N 7.848  10.585 25.661 2.786  -0.589 -0.761 C1  A1B57 17 
A1B57 O   O4  O  0 1 N N N N N N 6.990  11.392 26.361 3.098  -1.802 -1.291 O   A1B57 18 
A1B57 C   C11 C  0 1 N N N N N N 6.361  10.852 27.524 4.020  -1.815 -2.382 C   A1B57 19 
A1B57 CL  CL1 CL 0 0 N N N N N N 10.440 8.247  22.839 1.740  3.435  0.979  CL  A1B57 20 
A1B57 C3  C12 C  0 1 Y N N N N N 8.593  8.480  24.786 3.034  1.795  -0.740 C3  A1B57 21 
A1B57 C2  C13 C  0 1 Y N N N N N 7.806  9.198  25.671 3.353  0.562  -1.280 C2  A1B57 22 
A1B57 H6  H1  H  0 1 N N N N N N 10.235 11.028 23.275 0.874  0.808  1.660  H6  A1B57 23 
A1B57 H8  H2  H  0 1 N N N N N N 10.724 15.301 23.460 -1.343 -2.135 -1.787 H8  A1B57 24 
A1B57 H9  H3  H  0 1 N N N N N N 10.990 13.700 24.231 -1.549 -3.227 -0.393 H9  A1B57 25 
A1B57 H10 H4  H  0 1 N N N N N N 13.045 14.689 23.142 -3.711 -2.740 -1.595 H10 A1B57 26 
A1B57 H11 H5  H  0 1 N N N N N N 12.586 13.066 22.525 -3.731 -2.237 0.113  H11 A1B57 27 
A1B57 H   H6  H  0 1 N N N N N N 11.262 12.957 20.312 -3.484 0.151  0.721  H   A1B57 28 
A1B57 H15 H7  H  0 1 N N N N N N 11.370 13.968 17.013 -5.373 1.516  -0.633 H15 A1B57 29 
A1B57 H14 H8  H  0 1 N N N N N N 11.709 12.781 18.228 -4.875 3.064  -1.055 H14 A1B57 30 
A1B57 H12 H9  H  0 1 N N N N N N 12.048 15.774 21.195 -3.140 -0.410 -2.260 H12 A1B57 31 
A1B57 H13 H10 H  0 1 N N N N N N 13.172 14.492 20.630 -4.680 -0.477 -1.370 H13 A1B57 32 
A1B57 H16 H11 H  0 1 N N N N N N 9.593  15.356 21.209 -1.129 0.820  0.637  H16 A1B57 33 
A1B57 H17 H12 H  0 1 N N N N N N 8.935  13.819 20.551 -1.070 0.502  -1.116 H17 A1B57 34 
A1B57 H7  H13 H  0 1 N N N N N N 7.927  13.009 25.228 1.827  -2.483 0.876  H7  A1B57 35 
A1B57 H2  H14 H  0 1 N N N N N N 5.707  11.613 27.974 4.182  -2.842 -2.709 H2  A1B57 36 
A1B57 H3  H15 H  0 1 N N N N N N 5.762  9.974  27.242 3.614  -1.231 -3.208 H3  A1B57 37 
A1B57 H1  H16 H  0 1 N N N N N N 7.130  10.553 28.251 4.968  -1.382 -2.063 H1  A1B57 38 
A1B57 H5  H17 H  0 1 N N N N N N 8.537  7.402  24.759 3.478  2.692  -1.147 H5  A1B57 39 
A1B57 H4  H18 H  0 1 N N N N N N 7.162  8.680  26.366 4.049  0.496  -2.103 H4  A1B57 40 
# 
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 
A1B57 C   O   SING N N 1  
A1B57 O   C1  SING N N 2  
A1B57 C1  C2  DOUB Y N 3  
A1B57 C2  C3  SING Y N 4  
A1B57 C3  C4  DOUB Y N 5  
A1B57 CL  C4  SING N N 6  
A1B57 C4  C5  SING Y N 7  
A1B57 C5  C6  DOUB Y N 8  
A1B57 C1  C6  SING Y N 9  
A1B57 C6  N   SING N N 10 
A1B57 N   S   SING N N 11 
A1B57 O1  S   DOUB N N 12 
A1B57 O2  S   DOUB N N 13 
A1B57 S   N1  SING N N 14 
A1B57 N1  C7  SING N N 15 
A1B57 C7  C8  SING N N 16 
A1B57 C8  C9  SING N N 17 
A1B57 C9  C10 SING N N 18 
A1B57 C10 C11 SING N N 19 
A1B57 N2  C11 SING N N 20 
A1B57 C11 O3  DOUB N N 21 
A1B57 C12 C10 SING N N 22 
A1B57 N1  C12 SING N N 23 
A1B57 C5  H6  SING N N 24 
A1B57 C7  H8  SING N N 25 
A1B57 C7  H9  SING N N 26 
A1B57 C8  H10 SING N N 27 
A1B57 C8  H11 SING N N 28 
A1B57 C10 H   SING N N 29 
A1B57 N2  H15 SING N N 30 
A1B57 N2  H14 SING N N 31 
A1B57 C9  H12 SING N N 32 
A1B57 C9  H13 SING N N 33 
A1B57 C12 H16 SING N N 34 
A1B57 C12 H17 SING N N 35 
A1B57 N   H7  SING N N 36 
A1B57 C   H2  SING N N 37 
A1B57 C   H3  SING N N 38 
A1B57 C   H1  SING N N 39 
A1B57 C3  H5  SING N N 40 
A1B57 C2  H4  SING N N 41 
# 
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 
A1B57 SMILES           ACDLabs              14.52   "O=S(=O)(Nc1cc(Cl)ccc1OC)N1CCCC(C1)C(N)=O"                                                                                               
A1B57 InChI            InChI                1.06    "InChI=1S/C13H18ClN3O4S/c1-21-12-5-4-10(14)7-11(12)16-22(19,20)17-6-2-3-9(8-17)13(15)18/h4-5,7,9,16H,2-3,6,8H2,1H3,(H2,15,18)/t9-/m0/s1" 
A1B57 InChIKey         InChI                1.06    XSZBTPSYMNFHRU-VIFPVBQESA-N                                                                                                              
A1B57 SMILES_CANONICAL CACTVS               3.385   "COc1ccc(Cl)cc1N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                        
A1B57 SMILES           CACTVS               3.385   "COc1ccc(Cl)cc1N[S](=O)(=O)N2CCC[CH](C2)C(N)=O"                                                                                          
A1B57 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1NS(=O)(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                          
A1B57 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1NS(=O)(=O)N2CCCC(C2)C(=O)N)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 
A1B57 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-chloro-2-methoxyphenyl)sulfamoyl]piperidine-3-carboxamide"        
A1B57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(5-chloranyl-2-methoxy-phenyl)sulfamoyl]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 
A1B57 "Create component" 2025-03-24 RCSB 
A1B57 "Initial release"  2025-04-02 RCSB 
# 
