data_A1BS5
# 
_chem_comp.id                                    A1BS5 
_chem_comp.name                                  "(3S)-N~1~-[5-(ethanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        369.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BS5 
_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        7HXQ 
_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 
A1BS5 N1  N1  N 0 1 N N N N N N 25.445 13.656 10.625 -2.284 1.169  0.352  N1  A1BS5 1  
A1BS5 C4  C1  C 0 1 Y N N N N N 27.535 8.918  8.195  2.254  -2.696 -0.199 C4  A1BS5 2  
A1BS5 C5  C2  C 0 1 Y N N N N N 26.824 9.987  8.729  0.933  -2.295 -0.085 C5  A1BS5 3  
A1BS5 C6  C3  C 0 1 N N N N N N 25.305 8.558  9.919  0.312  -4.558 -0.470 C6  A1BS5 4  
A1BS5 C7  C4  C 0 1 Y N N N N N 27.208 11.316 8.439  0.634  -0.957 0.163  C7  A1BS5 5  
A1BS5 C8  C5  C 0 1 N N N N N N 26.347 12.687 10.270 -1.017 0.759  0.145  C8  A1BS5 6  
A1BS5 C10 C6  C 0 1 N N N N N N 23.039 14.247 10.360 -3.766 2.813  -0.676 C10 A1BS5 7  
A1BS5 C13 C7  C 0 1 N N N N N N 24.118 14.564 14.058 -5.651 -0.465 -0.065 C13 A1BS5 8  
A1BS5 C15 C8  C 0 1 Y N N N N N 28.318 11.539 7.627  1.661  -0.034 0.294  C15 A1BS5 9  
A1BS5 O4  O1  O 0 1 N N N N N N 24.567 15.686 14.318 -6.731 0.014  0.209  O4  A1BS5 10 
A1BS5 N2  N2  N 0 1 N N N N N N 23.701 13.718 14.989 -5.490 -1.803 -0.076 N2  A1BS5 11 
A1BS5 C12 C9  C 0 1 N N S N N N 24.073 14.048 12.631 -4.489 0.437  -0.395 C12 A1BS5 12 
A1BS5 C11 C10 C 0 1 N N N N N N 23.053 14.818 11.778 -4.936 1.898  -0.310 C11 A1BS5 13 
A1BS5 C9  C11 C 0 1 N N N N N N 24.442 14.286 9.749  -2.623 2.598  0.321  C9  A1BS5 14 
A1BS5 C14 C12 C 0 1 N N N N N N 25.461 14.175 11.994 -3.354 0.195  0.606  C14 A1BS5 15 
A1BS5 O3  O2  O 0 1 N N N N N N 27.105 12.176 11.084 -0.160 1.565  -0.161 O3  A1BS5 16 
A1BS5 N   N3  N 0 1 N N N N N N 26.388 12.350 8.952  -0.700 -0.544 0.278  N   A1BS5 17 
A1BS5 O2  O3  O 0 1 N N N N N N 25.716 9.872  9.525  -0.069 -3.204 -0.216 O2  A1BS5 18 
A1BS5 C3  C13 C 0 1 Y N N N N N 28.621 9.151  7.374  3.273  -1.771 -0.060 C3  A1BS5 19 
A1BS5 C2  C14 C 0 1 Y N N N N N 29.015 10.453 7.112  2.977  -0.442 0.180  C2  A1BS5 20 
A1BS5 S   S1  S 0 1 N N N N N N 30.485 10.738 6.179  4.280  0.731  0.355  S   A1BS5 21 
A1BS5 O   O4  O 0 1 N N N N N N 31.300 9.548  6.231  3.721  1.757  1.163  O   A1BS5 22 
A1BS5 O1  O5  O 0 1 N N N N N N 31.071 11.976 6.613  5.385  -0.039 0.808  O1  A1BS5 23 
A1BS5 C1  C15 C 0 1 N N N N N N 29.892 10.943 4.515  4.573  1.336  -1.330 C1  A1BS5 24 
A1BS5 C   C16 C 0 1 N N N N N N 30.979 11.338 3.539  5.697  2.374  -1.311 C   A1BS5 25 
A1BS5 H7  H1  H 0 1 N N N N N N 27.238 7.905  8.422  2.489  -3.733 -0.390 H7  A1BS5 26 
A1BS5 H9  H2  H 0 1 N N N N N N 24.407 8.628  10.551 -0.581 -5.177 -0.552 H9  A1BS5 27 
A1BS5 H10 H3  H 0 1 N N N N N N 25.077 7.961  9.023  0.876  -4.608 -1.401 H10 A1BS5 28 
A1BS5 H8  H4  H 0 1 N N N N N N 26.115 8.075  10.485 0.931  -4.921 0.351  H8  A1BS5 29 
A1BS5 H14 H5  H 0 1 N N N N N N 22.357 14.844 9.737  -3.420 2.576  -1.682 H14 A1BS5 30 
A1BS5 H15 H6  H 0 1 N N N N N N 22.688 13.205 10.393 -4.091 3.853  -0.638 H15 A1BS5 31 
A1BS5 H22 H7  H 0 1 N N N N N N 28.634 12.547 7.400  1.433  1.004  0.486  H22 A1BS5 32 
A1BS5 H18 H8  H 0 1 N N N N N N 23.742 13.977 15.954 -6.237 -2.383 0.136  H18 A1BS5 33 
A1BS5 H19 H9  H 0 1 N N N N N N 23.346 12.821 14.726 -4.626 -2.186 -0.296 H19 A1BS5 34 
A1BS5 H   H10 H 0 1 N N N N N N 23.788 12.986 12.646 -4.137 0.222  -1.404 H   A1BS5 35 
A1BS5 H16 H11 H 0 1 N N N N N N 23.333 15.881 11.742 -5.265 2.118  0.706  H16 A1BS5 36 
A1BS5 H17 H12 H 0 1 N N N N N N 22.052 14.717 12.224 -5.760 2.066  -1.003 H17 A1BS5 37 
A1BS5 H12 H13 H 0 1 N N N N N N 24.727 15.335 9.581  -2.938 2.920  1.314  H12 A1BS5 38 
A1BS5 H13 H14 H 0 1 N N N N N N 24.425 13.752 8.787  -1.752 3.174  0.008  H13 A1BS5 39 
A1BS5 H20 H15 H 0 1 N N N N N N 25.756 15.235 11.976 -2.966 -0.816 0.480  H20 A1BS5 40 
A1BS5 H21 H16 H 0 1 N N N N N N 26.187 13.602 12.590 -3.730 0.321  1.621  H21 A1BS5 41 
A1BS5 H11 H17 H 0 1 N N N N N N 25.810 12.858 8.314  -1.396 -1.197 0.453  H11 A1BS5 42 
A1BS5 H6  H18 H 0 1 N N N N N N 29.160 8.323  6.939  4.302  -2.086 -0.149 H6  A1BS5 43 
A1BS5 H4  H19 H 0 1 N N N N N N 29.119 11.726 4.513  4.859  0.502  -1.971 H4  A1BS5 44 
A1BS5 H5  H20 H 0 1 N N N N N N 29.451 9.992  4.181  3.662  1.794  -1.715 H5  A1BS5 45 
A1BS5 H2  H21 H 0 1 N N N N N N 30.547 11.448 2.533  5.410  3.208  -0.670 H2  A1BS5 46 
A1BS5 H3  H22 H 0 1 N N N N N N 31.424 12.294 3.853  6.608  1.916  -0.926 H3  A1BS5 47 
A1BS5 H1  H23 H 0 1 N N N N N N 31.756 10.560 3.521  5.873  2.737  -2.323 H1  A1BS5 48 
# 
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 
A1BS5 C   C1  SING N N 1  
A1BS5 C1  S   SING N N 2  
A1BS5 O   S   DOUB N N 3  
A1BS5 O1  S   DOUB N N 4  
A1BS5 S   C2  SING N N 5  
A1BS5 C2  C3  DOUB Y N 6  
A1BS5 C3  C4  SING Y N 7  
A1BS5 C4  C5  DOUB Y N 8  
A1BS5 O2  C5  SING N N 9  
A1BS5 C6  O2  SING N N 10 
A1BS5 C5  C7  SING Y N 11 
A1BS5 C7  N   SING N N 12 
A1BS5 N   C8  SING N N 13 
A1BS5 O3  C8  DOUB N N 14 
A1BS5 C8  N1  SING N N 15 
A1BS5 N1  C9  SING N N 16 
A1BS5 C9  C10 SING N N 17 
A1BS5 C10 C11 SING N N 18 
A1BS5 C11 C12 SING N N 19 
A1BS5 C12 C13 SING N N 20 
A1BS5 N2  C13 SING N N 21 
A1BS5 C13 O4  DOUB N N 22 
A1BS5 C14 C12 SING N N 23 
A1BS5 N1  C14 SING N N 24 
A1BS5 C15 C7  DOUB Y N 25 
A1BS5 C2  C15 SING Y N 26 
A1BS5 C4  H7  SING N N 27 
A1BS5 C6  H9  SING N N 28 
A1BS5 C6  H10 SING N N 29 
A1BS5 C6  H8  SING N N 30 
A1BS5 C10 H14 SING N N 31 
A1BS5 C10 H15 SING N N 32 
A1BS5 C15 H22 SING N N 33 
A1BS5 N2  H18 SING N N 34 
A1BS5 N2  H19 SING N N 35 
A1BS5 C12 H   SING N N 36 
A1BS5 C11 H16 SING N N 37 
A1BS5 C11 H17 SING N N 38 
A1BS5 C9  H12 SING N N 39 
A1BS5 C9  H13 SING N N 40 
A1BS5 C14 H20 SING N N 41 
A1BS5 C14 H21 SING N N 42 
A1BS5 N   H11 SING N N 43 
A1BS5 C3  H6  SING N N 44 
A1BS5 C1  H4  SING N N 45 
A1BS5 C1  H5  SING N N 46 
A1BS5 C   H2  SING N N 47 
A1BS5 C   H3  SING N N 48 
A1BS5 C   H1  SING N N 49 
# 
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 
A1BS5 SMILES           ACDLabs              14.52   "O=C(Nc1cc(ccc1OC)S(=O)(=O)CC)N1CCCC(C1)C(N)=O"                                                                                                            
A1BS5 InChI            InChI                1.06    "InChI=1S/C16H23N3O5S/c1-3-25(22,23)12-6-7-14(24-2)13(9-12)18-16(21)19-8-4-5-11(10-19)15(17)20/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,17,20)(H,18,21)/t11-/m0/s1" 
A1BS5 InChIKey         InChI                1.06    WBSLTZMNEYEYKV-NSHDSACASA-N                                                                                                                                
A1BS5 SMILES_CANONICAL CACTVS               3.385   "CC[S](=O)(=O)c1ccc(OC)c(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1"                                                                                                   
A1BS5 SMILES           CACTVS               3.385   "CC[S](=O)(=O)c1ccc(OC)c(NC(=O)N2CCC[CH](C2)C(N)=O)c1"                                                                                                     
A1BS5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)OC"                                                                                                     
A1BS5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCS(=O)(=O)c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)OC"                                                                                                          
# 
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 
A1BS5 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[5-(ethanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide"   
A1BS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(5-ethylsulfonyl-2-methoxy-phenyl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BS5 "Create component" 2025-01-15 RCSB 
A1BS5 "Initial release"  2025-02-26 RCSB 
# 
