data_A1B54
# 
_chem_comp.id                                    A1B54 
_chem_comp.name                                  "(3S)-N~1~-{2-methoxy-6-[(propan-2-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N3 O3 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                        351.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B54 
_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        7I7T 
_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 
A1B54 N1  N1  N 0 1 N N N N N N 25.349 13.723 10.603 1.918  0.419  -0.943 N1  A1B54 1  
A1B54 C4  C1  C 0 1 Y N N N N N 28.442 10.408 7.006  -3.810 0.292  0.455  C4  A1B54 2  
A1B54 C5  C2  C 0 1 Y N N N N N 27.714 11.434 7.604  -2.510 -0.162 0.278  C5  A1B54 3  
A1B54 C6  C3  C 0 1 N N N N N N 29.295 13.149 6.014  -3.876 -2.556 -0.209 C6  A1B54 4  
A1B54 C7  C4  C 0 1 N N N N N N 29.270 14.550 5.436  -4.499 -2.058 -1.515 C7  A1B54 5  
A1B54 C8  C5  C 0 1 N N N N N N 30.636 12.822 6.625  -3.799 -4.084 -0.231 C8  A1B54 6  
A1B54 C10 C6  C 0 1 N N N N N N 26.124 12.676 10.185 0.692  0.919  -0.686 C10 A1B54 7  
A1B54 C13 C7  C 0 1 N N N N N N 23.046 14.920 11.827 4.716  0.100  -0.687 C13 A1B54 8  
A1B54 C15 C8  C 0 1 N N N N N N 24.170 14.563 14.070 4.363  -1.634 1.052  C15 A1B54 9  
A1B54 O2  O1  O 0 1 N N N N N N 24.590 15.699 14.324 5.431  -2.064 0.672  O2  A1B54 10 
A1B54 N2  N2  N 0 1 N N N N N N 23.806 13.688 15.005 3.703  -2.255 2.049  N2  A1B54 11 
A1B54 C14 C9  C 0 1 N N S N N N 24.045 14.076 12.638 3.774  -0.405 0.409  C14 A1B54 12 
A1B54 C12 C10 C 0 1 N N N N N N 22.994 14.431 10.369 4.135  1.367  -1.318 C12 A1B54 13 
A1B54 C11 C11 C 0 1 N N N N N N 24.382 14.438 9.755  2.781  1.039  -1.957 C11 A1B54 14 
A1B54 C16 C12 C 0 1 N N N N N N 25.431 14.177 11.991 2.417  -0.752 -0.210 C16 A1B54 15 
A1B54 O1  O2  O 0 1 N N N N N N 26.987 12.196 10.903 0.329  1.945  -1.228 O1  A1B54 16 
A1B54 N   N3  N 0 1 N N N N N N 25.829 12.176 8.960  -0.129 0.281  0.171  N   A1B54 17 
A1B54 C9  C13 C 0 1 Y N N N N N 26.633 11.126 8.436  -1.446 0.735  0.350  C9  A1B54 18 
A1B54 C1  C14 C 0 1 Y N N N N N 26.307 9.792  8.688  -1.694 2.080  0.598  C1  A1B54 19 
A1B54 O   O3  O 0 1 N N N N N N 25.218 9.601  9.494  -0.659 2.960  0.674  O   A1B54 20 
A1B54 C   C15 C 0 1 N N N N N N 24.770 8.262  9.701  -0.987 4.326  0.937  C   A1B54 21 
A1B54 S   S1  S 0 1 N N N N N N 28.098 13.146 7.394  -2.206 -1.869 -0.035 S   A1B54 22 
A1B54 C3  C16 C 0 1 Y N N N N N 28.102 9.086  7.257  -4.049 1.631  0.696  C3  A1B54 23 
A1B54 C2  C17 C 0 1 Y N N N N N 27.040 8.773  8.096  -2.996 2.524  0.773  C2  A1B54 24 
A1B54 H6  H1  H 0 1 N N N N N N 29.268 10.640 6.350  -4.636 -0.402 0.400  H6  A1B54 25 
A1B54 H7  H2  H 0 1 N N N N N N 28.976 12.393 5.281  -4.490 -2.235 0.632  H7  A1B54 26 
A1B54 H10 H3  H 0 1 N N N N N N 29.976 14.613 4.595  -5.466 -2.539 -1.663 H10 A1B54 27 
A1B54 H8  H4  H 0 1 N N N N N N 28.255 14.782 5.080  -4.634 -0.978 -1.464 H8  A1B54 28 
A1B54 H9  H5  H 0 1 N N N N N N 29.560 15.272 6.213  -3.840 -2.303 -2.348 H9  A1B54 29 
A1B54 H13 H6  H 0 1 N N N N N N 31.405 12.809 5.838  -3.355 -4.439 0.699  H13 A1B54 30 
A1B54 H12 H7  H 0 1 N N N N N N 30.893 13.584 7.375  -4.803 -4.497 -0.335 H12 A1B54 31 
A1B54 H11 H8  H 0 1 N N N N N N 30.588 11.835 7.107  -3.185 -4.405 -1.072 H11 A1B54 32 
A1B54 H19 H9  H 0 1 N N N N N N 23.362 15.973 11.845 5.690  0.325  -0.253 H19 A1B54 33 
A1B54 H20 H10 H 0 1 N N N N N N 22.046 14.829 12.276 4.828  -0.668 -1.452 H20 A1B54 34 
A1B54 H21 H11 H 0 1 N N N N N N 23.865 13.936 15.972 4.082  -3.046 2.463  H21 A1B54 35 
A1B54 H22 H12 H 0 1 N N N N N N 23.474 12.783 14.740 2.849  -1.910 2.354  H22 A1B54 36 
A1B54 H   H13 H 0 1 N N N N N N 23.718 13.026 12.635 3.643  0.372  1.162  H   A1B54 37 
A1B54 H17 H14 H 0 1 N N N N N N 22.338 15.096 9.788  3.999  2.128  -0.549 H17 A1B54 38 
A1B54 H18 H15 H 0 1 N N N N N N 22.593 13.407 10.345 4.818  1.739  -2.082 H18 A1B54 39 
A1B54 H15 H16 H 0 1 N N N N N N 24.714 15.480 9.634  2.927  0.347  -2.786 H15 A1B54 40 
A1B54 H16 H17 H 0 1 N N N N N N 24.340 13.950 8.770  2.318  1.956  -2.321 H16 A1B54 41 
A1B54 H23 H18 H 0 1 N N N N N N 25.773 15.222 12.016 1.713  -1.018 0.578  H23 A1B54 42 
A1B54 H24 H19 H 0 1 N N N N N N 26.142 13.545 12.543 2.533  -1.591 -0.897 H24 A1B54 43 
A1B54 H14 H20 H 0 1 N N N N N N 25.060 12.539 8.434  0.189  -0.491 0.665  H14 A1B54 44 
A1B54 H2  H21 H 0 1 N N N N N N 23.893 8.267  10.365 -1.634 4.703  0.146  H2  A1B54 45 
A1B54 H3  H22 H 0 1 N N N N N N 24.495 7.814  8.735  -1.503 4.398  1.894  H3  A1B54 46 
A1B54 H1  H23 H 0 1 N N N N N N 25.576 7.673  10.162 -0.072 4.918  0.972  H1  A1B54 47 
A1B54 H5  H24 H 0 1 N N N N N N 28.669 8.292  6.795  -5.062 1.981  0.833  H5  A1B54 48 
A1B54 H4  H25 H 0 1 N N N N N N 26.786 7.741  8.287  -3.188 3.569  0.966  H4  A1B54 49 
# 
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 
A1B54 C   O   SING N N 1  
A1B54 O   C1  SING N N 2  
A1B54 C1  C2  DOUB Y N 3  
A1B54 C2  C3  SING Y N 4  
A1B54 C3  C4  DOUB Y N 5  
A1B54 C4  C5  SING Y N 6  
A1B54 S   C5  SING N N 7  
A1B54 C6  S   SING N N 8  
A1B54 C7  C6  SING N N 9  
A1B54 C8  C6  SING N N 10 
A1B54 C5  C9  DOUB Y N 11 
A1B54 C1  C9  SING Y N 12 
A1B54 C9  N   SING N N 13 
A1B54 N   C10 SING N N 14 
A1B54 O1  C10 DOUB N N 15 
A1B54 C10 N1  SING N N 16 
A1B54 N1  C11 SING N N 17 
A1B54 C11 C12 SING N N 18 
A1B54 C12 C13 SING N N 19 
A1B54 C13 C14 SING N N 20 
A1B54 C14 C15 SING N N 21 
A1B54 N2  C15 SING N N 22 
A1B54 C15 O2  DOUB N N 23 
A1B54 C16 C14 SING N N 24 
A1B54 N1  C16 SING N N 25 
A1B54 C4  H6  SING N N 26 
A1B54 C6  H7  SING N N 27 
A1B54 C7  H10 SING N N 28 
A1B54 C7  H8  SING N N 29 
A1B54 C7  H9  SING N N 30 
A1B54 C8  H13 SING N N 31 
A1B54 C8  H12 SING N N 32 
A1B54 C8  H11 SING N N 33 
A1B54 C13 H19 SING N N 34 
A1B54 C13 H20 SING N N 35 
A1B54 N2  H21 SING N N 36 
A1B54 N2  H22 SING N N 37 
A1B54 C14 H   SING N N 38 
A1B54 C12 H17 SING N N 39 
A1B54 C12 H18 SING N N 40 
A1B54 C11 H15 SING N N 41 
A1B54 C11 H16 SING N N 42 
A1B54 C16 H23 SING N N 43 
A1B54 C16 H24 SING N N 44 
A1B54 N   H14 SING N N 45 
A1B54 C   H2  SING N N 46 
A1B54 C   H3  SING N N 47 
A1B54 C   H1  SING N N 48 
A1B54 C3  H5  SING N N 49 
A1B54 C2  H4  SING N N 50 
# 
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 
A1B54 SMILES           ACDLabs              14.52   "O=C(Nc1c(OC)cccc1SC(C)C)N1CCCC(C1)C(N)=O"                                                                                                                 
A1B54 InChI            InChI                1.06    "InChI=1S/C17H25N3O3S/c1-11(2)24-14-8-4-7-13(23-3)15(14)19-17(22)20-9-5-6-12(10-20)16(18)21/h4,7-8,11-12H,5-6,9-10H2,1-3H3,(H2,18,21)(H,19,22)/t12-/m0/s1" 
A1B54 InChIKey         InChI                1.06    OFDCWASTDCXECL-LBPRGKRZSA-N                                                                                                                                
A1B54 SMILES_CANONICAL CACTVS               3.385   "COc1cccc(SC(C)C)c1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                            
A1B54 SMILES           CACTVS               3.385   "COc1cccc(SC(C)C)c1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                              
A1B54 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)Sc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)OC"                                                                                                            
A1B54 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)Sc1cccc(c1NC(=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 
A1B54 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-{2-methoxy-6-[(propan-2-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide"  
A1B54 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methoxy-6-propan-2-ylsulfanyl-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 
A1B54 "Create component" 2025-03-24 RCSB 
A1B54 "Initial release"  2025-04-02 RCSB 
# 
