data_A1BQC
# 
_chem_comp.id                                    A1BQC 
_chem_comp.name                                  "(3S)-1-(2-methoxybenzene-1-sulfonyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N2 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                        298.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQC 
_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        7HXA 
_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 
A1BQC N1  N1  N 0 1 N N N N N N 23.904 13.620 14.762 5.362  -0.594 -0.495 N1  A1BQC 1  
A1BQC C4  C1  C 0 1 Y N N N N N 24.983 9.590  9.509  -3.418 -2.331 -0.521 C4  A1BQC 2  
A1BQC C5  C2  C 0 1 Y N N N N N 25.028 10.968 9.626  -2.340 -1.957 0.261  C5  A1BQC 3  
A1BQC C6  C3  C 0 1 Y N N N N N 25.953 11.682 8.876  -1.940 -0.635 0.301  C6  A1BQC 4  
A1BQC C7  C4  C 0 1 N N N N N N 23.579 14.406 9.496  0.694  1.790  -0.115 C7  A1BQC 5  
A1BQC C8  C5  C 0 1 N N N N N N 22.406 14.194 10.427 2.103  2.310  0.186  C8  A1BQC 6  
A1BQC C10 C6  C 0 1 N N S N N N 23.994 14.044 12.384 3.017  -0.012 0.036  C10 A1BQC 7  
A1BQC O3  O1  O 0 1 N N N N N N 24.741 15.585 14.065 3.707  -1.852 -1.270 O3  A1BQC 8  
A1BQC C11 C7  C 0 1 N N N N N N 24.250 14.482 13.816 4.053  -0.886 -0.623 C11 A1BQC 9  
A1BQC C9  C8  C 0 1 N N N N N N 22.729 14.709 11.828 3.132  1.415  -0.507 C9  A1BQC 10 
A1BQC C12 C9  C 0 1 N N N N N N 25.145 14.343 11.415 1.619  -0.558 -0.266 C12 A1BQC 11 
A1BQC N   N2  N 0 1 N N N N N N 24.797 13.814 10.080 0.620  0.375  0.272  N   A1BQC 12 
A1BQC S   S1  S 0 1 N N N N N N 26.005 13.442 9.053  -0.567 -0.159 1.296  S   A1BQC 13 
A1BQC O1  O2  O 0 1 N N N N N N 27.229 13.797 9.703  -0.988 0.972  2.046  O1  A1BQC 14 
A1BQC O2  O3  O 0 1 N N N N N N 25.671 14.019 7.787  -0.074 -1.349 1.896  O2  A1BQC 15 
A1BQC C1  C10 C 0 1 Y N N N N N 26.823 11.027 7.995  -2.621 0.317  -0.445 C1  A1BQC 16 
A1BQC O   O4  O 0 1 N N N N N N 27.716 11.823 7.324  -2.234 1.619  -0.403 O   A1BQC 17 
A1BQC C   C11 C 0 1 N N N N N N 28.491 11.234 6.271  -2.984 2.545  -1.191 C   A1BQC 18 
A1BQC C3  C12 C 0 1 Y N N N N N 25.842 8.938  8.655  -4.094 -1.386 -1.269 C3  A1BQC 19 
A1BQC C2  C13 C 0 1 Y N N N N N 26.751 9.648  7.884  -3.702 -0.061 -1.228 C2  A1BQC 20 
A1BQC H14 H1  H 0 1 N N N N N N 24.038 13.854 15.725 5.638  0.179  0.023  H14 A1BQC 21 
A1BQC H15 H2  H 0 1 N N N N N N 23.509 12.736 14.513 6.029  -1.159 -0.916 H15 A1BQC 22 
A1BQC H6  H3  H 0 1 N N N N N N 24.270 9.024  10.091 -3.729 -3.365 -0.550 H6  A1BQC 23 
A1BQC H7  H4  H 0 1 N N N N N N 24.352 11.482 10.293 -1.811 -2.698 0.841  H7  A1BQC 24 
A1BQC H8  H5  H 0 1 N N N N N N 23.734 15.484 9.345  -0.037 2.364  0.455  H8  A1BQC 25 
A1BQC H9  H6  H 0 1 N N N N N N 23.368 13.927 8.529  0.487  1.891  -1.181 H9  A1BQC 26 
A1BQC H10 H7  H 0 1 N N N N N N 21.532 14.735 10.036 2.201  3.331  -0.185 H10 A1BQC 27 
A1BQC H11 H8  H 0 1 N N N N N N 22.178 13.119 10.481 2.274  2.296  1.262  H11 A1BQC 28 
A1BQC H   H9  H 0 1 N N N N N N 23.830 12.956 12.386 3.180  -0.004 1.114  H   A1BQC 29 
A1BQC H12 H10 H 0 1 N N N N N N 22.885 15.797 11.783 2.945  1.410  -1.581 H12 A1BQC 30 
A1BQC H13 H11 H 0 1 N N N N N N 21.884 14.487 12.496 4.134  1.797  -0.315 H13 A1BQC 31 
A1BQC H17 H12 H 0 1 N N N N N N 25.302 15.430 11.352 1.488  -0.651 -1.345 H17 A1BQC 32 
A1BQC H16 H13 H 0 1 N N N N N N 26.065 13.860 11.775 1.499  -1.535 0.202  H16 A1BQC 33 
A1BQC H3  H14 H 0 1 N N N N N N 29.155 11.995 5.834  -2.571 3.546  -1.067 H3  A1BQC 34 
A1BQC H1  H15 H 0 1 N N N N N N 29.095 10.410 6.678  -2.930 2.257  -2.240 H1  A1BQC 35 
A1BQC H2  H16 H 0 1 N N N N N N 27.817 10.845 5.493  -4.025 2.539  -0.866 H2  A1BQC 36 
A1BQC H5  H17 H 0 1 N N N N N N 25.808 7.861  8.584  -4.935 -1.681 -1.879 H5  A1BQC 37 
A1BQC H4  H18 H 0 1 N N N N N N 27.402 9.126  7.198  -4.233 0.678  -1.809 H4  A1BQC 38 
# 
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 
A1BQC C   O   SING N N 1  
A1BQC O   C1  SING N N 2  
A1BQC C1  C2  DOUB Y N 3  
A1BQC C2  C3  SING Y N 4  
A1BQC C3  C4  DOUB Y N 5  
A1BQC C4  C5  SING Y N 6  
A1BQC C5  C6  DOUB Y N 7  
A1BQC C1  C6  SING Y N 8  
A1BQC C6  S   SING N N 9  
A1BQC O1  S   DOUB N N 10 
A1BQC O2  S   DOUB N N 11 
A1BQC S   N   SING N N 12 
A1BQC N   C7  SING N N 13 
A1BQC C7  C8  SING N N 14 
A1BQC C8  C9  SING N N 15 
A1BQC C9  C10 SING N N 16 
A1BQC C10 C11 SING N N 17 
A1BQC N1  C11 SING N N 18 
A1BQC C11 O3  DOUB N N 19 
A1BQC C12 C10 SING N N 20 
A1BQC N   C12 SING N N 21 
A1BQC N1  H14 SING N N 22 
A1BQC N1  H15 SING N N 23 
A1BQC C4  H6  SING N N 24 
A1BQC C5  H7  SING N N 25 
A1BQC C7  H8  SING N N 26 
A1BQC C7  H9  SING N N 27 
A1BQC C8  H10 SING N N 28 
A1BQC C8  H11 SING N N 29 
A1BQC C10 H   SING N N 30 
A1BQC C9  H12 SING N N 31 
A1BQC C9  H13 SING N N 32 
A1BQC C12 H17 SING N N 33 
A1BQC C12 H16 SING N N 34 
A1BQC C   H3  SING N N 35 
A1BQC C   H1  SING N N 36 
A1BQC C   H2  SING N N 37 
A1BQC C3  H5  SING N N 38 
A1BQC C2  H4  SING N N 39 
# 
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 
A1BQC SMILES           ACDLabs              14.52   "O=S(=O)(c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                             
A1BQC InChI            InChI                1.06    "InChI=1S/C13H18N2O4S/c1-19-11-6-2-3-7-12(11)20(17,18)15-8-4-5-10(9-15)13(14)16/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,14,16)/t10-/m0/s1" 
A1BQC InChIKey         InChI                1.06    QKOJMHTYLAMSOM-JTQLQIEISA-N                                                                                                       
A1BQC SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                      
A1BQC SMILES           CACTVS               3.385   "COc1ccccc1[S](=O)(=O)N2CCC[CH](C2)C(N)=O"                                                                                        
A1BQC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1S(=O)(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                        
A1BQC SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1S(=O)(=O)N2CCCC(C2)C(=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 
A1BQC "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-(2-methoxybenzene-1-sulfonyl)piperidine-3-carboxamide" 
A1BQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(2-methoxyphenyl)sulfonylpiperidine-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 
A1BQC "Create component" 2025-01-13 RCSB 
A1BQC "Initial release"  2025-02-26 RCSB 
# 
