data_A1B1C
# 
_chem_comp.id                                    A1B1C 
_chem_comp.name                                  "(3S)-1-[(2R)-2-methoxy-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_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                        306.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1C 
_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        7I39 
_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 
A1B1C N1  N1  N 0 1 N N N N N N 10.731 15.485 17.156 -5.140 1.207  -1.089 N1  A1B1C 1  
A1B1C C4  C1  C 0 1 Y N N N N N 5.355  12.465 25.277 3.965  0.338  -1.908 C4  A1B1C 2  
A1B1C C5  C2  C 0 1 Y N N N N N 6.088  13.521 24.768 3.202  -0.589 -1.222 C5  A1B1C 3  
A1B1C C6  C3  C 0 1 Y N N N N N 7.190  13.310 23.943 2.340  -0.175 -0.226 C6  A1B1C 4  
A1B1C C7  C4  C 0 1 N N S N N N 8.064  14.479 23.532 1.509  -1.186 0.521  C7  A1B1C 5  
A1B1C C8  C5  C 0 1 N N N N N N 6.663  16.392 23.784 1.905  -3.256 1.663  C8  A1B1C 6  
A1B1C C10 C6  C 0 1 N N N N N N 9.957  16.328 22.364 -0.820 0.009  1.655  C10 A1B1C 7  
A1B1C C13 C7  C 0 1 N N S N N N 10.277 15.949 19.476 -2.935 0.350  -0.365 C13 A1B1C 8  
A1B1C C15 C8  C 0 1 N N N N N N 8.903  16.076 20.127 -2.263 -1.010 -0.154 C15 A1B1C 9  
A1B1C O3  O1  O 0 1 N N N N N N 9.795  17.469 17.677 -4.780 -0.980 -0.994 O3  A1B1C 10 
A1B1C C14 C9  C 0 1 N N N N N N 10.248 16.367 18.017 -4.351 0.143  -0.839 C14 A1B1C 11 
A1B1C C12 C10 C 0 1 N N N N N N 11.307 16.762 20.297 -2.947 1.119  0.958  C12 A1B1C 12 
A1B1C C11 C11 C 0 1 N N N N N N 11.340 16.254 21.735 -1.509 1.358  1.424  C11 A1B1C 13 
A1B1C N   N2  N 0 1 N N N N N N 8.956  15.636 21.529 -0.932 -0.794 0.430  N   A1B1C 14 
A1B1C C9  C12 C 0 1 N N N N N N 8.059  14.747 22.012 0.165  -1.324 -0.147 C9  A1B1C 15 
A1B1C O2  O2  O 0 1 N N N N N N 7.189  14.281 21.307 0.071  -1.911 -1.204 O2  A1B1C 16 
A1B1C O1  O3  O 0 1 N N N N N N 7.754  15.646 24.302 2.176  -2.449 0.515  O1  A1B1C 17 
A1B1C C1  C13 C 0 1 Y N N N N N 7.539  11.997 23.632 2.240  1.173  0.087  C1  A1B1C 18 
A1B1C O   O4  O 0 1 N N N N N N 8.649  11.857 22.836 1.389  1.584  1.064  O   A1B1C 19 
A1B1C C   C14 C 0 1 N N N N N N 9.092  10.520 22.527 1.418  2.971  1.409  C   A1B1C 20 
A1B1C C3  C15 C 0 1 Y N N N N N 5.701  11.179 24.958 3.872  1.681  -1.594 C3  A1B1C 21 
A1B1C C2  C16 C 0 1 Y N N N N N 6.795  10.934 24.137 3.007  2.102  -0.601 C2  A1B1C 22 
A1B1C H19 H1  H 0 1 N N N N N N 10.742 15.695 16.178 -4.797 2.105  -0.965 H19 A1B1C 23 
A1B1C H18 H2  H 0 1 N N N N N N 11.085 14.609 17.483 -6.050 1.074  -1.398 H18 A1B1C 24 
A1B1C H7  H3  H 0 1 N N N N N N 4.512  12.654 25.925 4.638  0.012  -2.687 H7  A1B1C 25 
A1B1C H8  H4  H 0 1 N N N N N N 5.800  14.532 25.016 3.280  -1.638 -1.466 H8  A1B1C 26 
A1B1C H   H5  H 0 1 N N N N N N 9.096  14.191 23.782 1.370  -0.853 1.550  H   A1B1C 27 
A1B1C H11 H6  H 0 1 N N N N N N 6.482  17.270 24.422 2.448  -4.197 1.582  H11 A1B1C 28 
A1B1C H9  H7  H 0 1 N N N N N N 6.898  16.724 22.762 2.225  -2.728 2.561  H9  A1B1C 29 
A1B1C H10 H8  H 0 1 N N N N N N 5.763  15.760 23.766 0.836  -3.457 1.721  H10 A1B1C 30 
A1B1C H12 H9  H 0 1 N N N N N N 9.667  17.384 22.472 0.232  0.172  1.890  H12 A1B1C 31 
A1B1C H13 H10 H 0 1 N N N N N N 9.988  15.853 23.356 -1.303 -0.511 2.481  H13 A1B1C 32 
A1B1C H1  H11 H 0 1 N N N N N N 10.576 14.891 19.521 -2.381 0.919  -1.112 H1  A1B1C 33 
A1B1C H20 H12 H 0 1 N N N N N N 8.580  17.127 20.089 -2.865 -1.615 0.523  H20 A1B1C 34 
A1B1C H21 H13 H 0 1 N N N N N N 8.183  15.451 19.578 -2.165 -1.521 -1.112 H21 A1B1C 35 
A1B1C H16 H14 H 0 1 N N N N N N 11.021 17.824 20.292 -3.447 2.077  0.817  H16 A1B1C 36 
A1B1C H17 H15 H 0 1 N N N N N N 12.304 16.648 19.847 -3.480 0.538  1.711  H17 A1B1C 37 
A1B1C H14 H16 H 0 1 N N N N N N 12.036 16.872 22.320 -1.517 1.926  2.354  H14 A1B1C 38 
A1B1C H15 H17 H 0 1 N N N N N N 11.684 15.209 21.741 -0.968 1.917  0.661  H15 A1B1C 39 
A1B1C H3  H18 H 0 1 N N N N N N 9.985  10.568 21.886 0.757  3.148  2.257  H3  A1B1C 40 
A1B1C H2  H19 H 0 1 N N N N N N 9.338  9.991  23.459 2.435  3.257  1.675  H2  A1B1C 41 
A1B1C H4  H20 H 0 1 N N N N N N 8.291  9.981  22.000 1.084  3.564  0.558  H4  A1B1C 42 
A1B1C H6  H21 H 0 1 N N N N N N 5.122  10.353 25.345 4.469  2.403  -2.130 H6  A1B1C 43 
A1B1C H5  H22 H 0 1 N N N N N N 7.068  9.919  23.891 2.931  3.151  -0.360 H5  A1B1C 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 
A1B1C C   O   SING N N 1  
A1B1C O   C1  SING N N 2  
A1B1C C1  C2  DOUB Y N 3  
A1B1C C2  C3  SING Y N 4  
A1B1C C3  C4  DOUB Y N 5  
A1B1C C4  C5  SING Y N 6  
A1B1C C5  C6  DOUB Y N 7  
A1B1C C1  C6  SING Y N 8  
A1B1C C6  C7  SING N N 9  
A1B1C O1  C7  SING N N 10 
A1B1C C8  O1  SING N N 11 
A1B1C C7  C9  SING N N 12 
A1B1C O2  C9  DOUB N N 13 
A1B1C C9  N   SING N N 14 
A1B1C N   C10 SING N N 15 
A1B1C C10 C11 SING N N 16 
A1B1C C11 C12 SING N N 17 
A1B1C C12 C13 SING N N 18 
A1B1C C13 C14 SING N N 19 
A1B1C N1  C14 SING N N 20 
A1B1C C14 O3  DOUB N N 21 
A1B1C C15 C13 SING N N 22 
A1B1C N   C15 SING N N 23 
A1B1C N1  H19 SING N N 24 
A1B1C N1  H18 SING N N 25 
A1B1C C4  H7  SING N N 26 
A1B1C C5  H8  SING N N 27 
A1B1C C7  H   SING N N 28 
A1B1C C8  H11 SING N N 29 
A1B1C C8  H9  SING N N 30 
A1B1C C8  H10 SING N N 31 
A1B1C C10 H12 SING N N 32 
A1B1C C10 H13 SING N N 33 
A1B1C C13 H1  SING N N 34 
A1B1C C15 H20 SING N N 35 
A1B1C C15 H21 SING N N 36 
A1B1C C12 H16 SING N N 37 
A1B1C C12 H17 SING N N 38 
A1B1C C11 H14 SING N N 39 
A1B1C C11 H15 SING N N 40 
A1B1C C   H3  SING N N 41 
A1B1C C   H2  SING N N 42 
A1B1C C   H4  SING N N 43 
A1B1C C3  H6  SING N N 44 
A1B1C C2  H5  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 
A1B1C SMILES           ACDLabs              14.52   "O=C(C(OC)c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                           
A1B1C InChI            InChI                1.06    "InChI=1S/C16H22N2O4/c1-21-13-8-4-3-7-12(13)14(22-2)16(20)18-9-5-6-11(10-18)15(17)19/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H2,17,19)/t11-,14?/m0/s1" 
A1B1C InChIKey         InChI                1.06    SGKREISFYQPEPI-ZSOXZCCMSA-N                                                                                                                      
A1B1C SMILES_CANONICAL CACTVS               3.385   "CO[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2ccccc2OC"                                                                                                  
A1B1C SMILES           CACTVS               3.385   "CO[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2ccccc2OC"                                                                                                     
A1B1C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1[C@@H](C(=O)N2CCC[C@@H](C2)C(=O)N)OC"                                                                                                 
A1B1C SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1C(C(=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 
A1B1C "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-methoxy-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide"         
A1B1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-methoxy-2-(2-methoxyphenyl)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 
A1B1C "Create component" 2025-03-19 RCSB 
A1B1C "Initial release"  2025-04-02 RCSB 
# 
