data_A1BO4
# 
_chem_comp.id                                    A1BO4 
_chem_comp.name                                  "(3S)-1-[(2R)-2-methoxy-2-(2-methylphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        290.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO4 
_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        7HWG 
_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 
A1BO4 N1  N1  N 0 1 N N N N N N 10.722 15.493 17.279 5.742  -0.237 0.477  N1  A1BO4 1  
A1BO4 C4  C1  C 0 1 N N N N N N 11.156 15.924 21.865 2.231  1.553  -1.520 C4  A1BO4 2  
A1BO4 C5  C2  C 0 1 N N N N N N 11.253 16.544 20.469 3.431  0.652  -1.219 C5  A1BO4 3  
A1BO4 C6  C3  C 0 1 N N S N N N 10.136 15.974 19.564 3.306  0.091  0.200  C6  A1BO4 4  
A1BO4 C7  C4  C 0 1 N N N N N N 10.247 16.410 18.115 4.504  -0.769 0.508  C7  A1BO4 5  
A1BO4 C8  C5  C 0 1 N N N N N N 8.814  16.388 20.200 2.031  -0.752 0.301  C8  A1BO4 6  
A1BO4 C10 C6  C 0 1 Y N N N N N 8.840  12.507 22.617 -3.451 -0.135 1.136  C10 A1BO4 7  
A1BO4 C13 C7  C 0 1 Y N N N N N 7.234  10.752 23.996 -3.817 -1.668 -1.135 C13 A1BO4 8  
A1BO4 C15 C8  C 0 1 N N N N N N 5.930  12.590 25.081 -1.792 -0.667 -2.214 C15 A1BO4 9  
A1BO4 O2  O1  O 0 1 N N N N N N 9.850  17.527 17.749 4.355  -1.941 0.784  O2  A1BO4 10 
A1BO4 C3  C9  C 0 1 N N N N N N 9.749  16.128 22.464 0.944  0.726  -1.439 C3  A1BO4 11 
A1BO4 N   N2  N 0 1 N N N N N N 8.692  15.740 21.510 0.888  0.065  -0.128 N   A1BO4 12 
A1BO4 C2  C10 C 0 1 N N N N N N 7.656  14.895 21.727 -0.191 0.206  0.666  C2  A1BO4 13 
A1BO4 O1  O2  O 0 1 N N N N N N 6.893  14.589 20.832 -0.183 -0.254 1.789  O1  A1BO4 14 
A1BO4 C1  C11 C 0 1 N N R N N N 7.319  14.434 23.156 -1.409 0.936  0.160  C1  A1BO4 15 
A1BO4 O   O3  O 0 1 N N N N N N 7.662  15.261 24.259 -1.734 2.000  1.057  O   A1BO4 16 
A1BO4 C   C12 C 0 1 N N N N N N 6.770  16.356 24.425 -2.361 3.119  0.427  C   A1BO4 17 
A1BO4 C9  C13 C 0 1 Y N N N N N 7.766  13.000 23.354 -2.570 -0.022 0.077  C9  A1BO4 18 
A1BO4 C14 C14 C 0 1 Y N N N N N 6.984  12.114 24.113 -2.753 -0.789 -1.059 C14 A1BO4 19 
A1BO4 C12 C15 C 0 1 Y N N N N N 8.266  10.272 23.209 -4.701 -1.776 -0.078 C12 A1BO4 20 
A1BO4 C11 C16 C 0 1 Y N N N N N 9.090  11.148 22.554 -4.515 -1.013 1.059  C11 A1BO4 21 
A1BO4 H12 H1  H 0 1 N N N N N N 10.773 15.688 16.299 5.862  0.700  0.256  H12 A1BO4 22 
A1BO4 H11 H2  H 0 1 N N N N N N 11.029 14.608 17.629 6.513  -0.790 0.679  H11 A1BO4 23 
A1BO4 H7  H3  H 0 1 N N N N N N 11.899 16.399 22.522 2.190  2.362  -0.791 H7  A1BO4 24 
A1BO4 H8  H4  H 0 1 N N N N N N 11.364 14.846 21.795 2.333  1.971  -2.522 H8  A1BO4 25 
A1BO4 H9  H5  H 0 1 N N N N N N 11.140 17.635 20.545 3.457  -0.170 -1.933 H9  A1BO4 26 
A1BO4 H10 H6  H 0 1 N N N N N N 12.234 16.307 20.031 4.350  1.233  -1.300 H10 A1BO4 27 
A1BO4 H1  H7  H 0 1 N N N N N N 10.202 14.877 19.598 3.256  0.914  0.913  H1  A1BO4 28 
A1BO4 H13 H8  H 0 1 N N N N N N 8.791  17.481 20.325 2.119  -1.625 -0.346 H13 A1BO4 29 
A1BO4 H14 H9  H 0 1 N N N N N N 7.980  16.075 19.555 1.887  -1.074 1.332  H14 A1BO4 30 
A1BO4 H15 H10 H 0 1 N N N N N N 9.485  13.194 22.089 -3.305 0.461  2.025  H15 A1BO4 31 
A1BO4 H18 H11 H 0 1 N N N N N N 6.609  10.053 24.531 -3.960 -2.267 -2.023 H18 A1BO4 32 
A1BO4 H20 H12 H 0 1 N N N N N N 6.386  12.753 26.069 -2.087 0.171  -2.844 H20 A1BO4 33 
A1BO4 H19 H13 H 0 1 N N N N N N 5.497  13.533 24.717 -0.785 -0.498 -1.832 H19 A1BO4 34 
A1BO4 H21 H14 H 0 1 N N N N N N 5.138  11.831 25.164 -1.809 -1.586 -2.799 H21 A1BO4 35 
A1BO4 H5  H15 H 0 1 N N N N N N 9.622  17.189 22.725 0.081  1.381  -1.556 H5  A1BO4 36 
A1BO4 H6  H16 H 0 1 N N N N N N 9.654  15.513 23.371 0.942  -0.025 -2.229 H6  A1BO4 37 
A1BO4 H   H17 H 0 1 N N N N N N 6.220  14.379 23.167 -1.203 1.344  -0.829 H   A1BO4 38 
A1BO4 H4  H18 H 0 1 N N N N N N 7.085  16.958 25.290 -1.695 3.530  -0.331 H4  A1BO4 39 
A1BO4 H3  H19 H 0 1 N N N N N N 6.784  16.981 23.520 -3.291 2.798  -0.041 H3  A1BO4 40 
A1BO4 H2  H20 H 0 1 N N N N N N 5.751  15.977 24.593 -2.575 3.883  1.175  H2  A1BO4 41 
A1BO4 H17 H21 H 0 1 N N N N N N 8.421  9.208  23.111 -5.533 -2.463 -0.138 H17 A1BO4 42 
A1BO4 H16 H22 H 0 1 N N N N N N 9.933  10.779 21.989 -5.201 -1.105 1.889  H16 A1BO4 43 
# 
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 
A1BO4 C   O   SING N N 1  
A1BO4 O   C1  SING N N 2  
A1BO4 C1  C2  SING N N 3  
A1BO4 O1  C2  DOUB N N 4  
A1BO4 C2  N   SING N N 5  
A1BO4 N   C3  SING N N 6  
A1BO4 C3  C4  SING N N 7  
A1BO4 C4  C5  SING N N 8  
A1BO4 C5  C6  SING N N 9  
A1BO4 C6  C7  SING N N 10 
A1BO4 N1  C7  SING N N 11 
A1BO4 C7  O2  DOUB N N 12 
A1BO4 C8  C6  SING N N 13 
A1BO4 N   C8  SING N N 14 
A1BO4 C9  C1  SING N N 15 
A1BO4 C9  C10 DOUB Y N 16 
A1BO4 C10 C11 SING Y N 17 
A1BO4 C11 C12 DOUB Y N 18 
A1BO4 C12 C13 SING Y N 19 
A1BO4 C13 C14 DOUB Y N 20 
A1BO4 C14 C9  SING Y N 21 
A1BO4 C15 C14 SING N N 22 
A1BO4 N1  H12 SING N N 23 
A1BO4 N1  H11 SING N N 24 
A1BO4 C4  H7  SING N N 25 
A1BO4 C4  H8  SING N N 26 
A1BO4 C5  H9  SING N N 27 
A1BO4 C5  H10 SING N N 28 
A1BO4 C6  H1  SING N N 29 
A1BO4 C8  H13 SING N N 30 
A1BO4 C8  H14 SING N N 31 
A1BO4 C10 H15 SING N N 32 
A1BO4 C13 H18 SING N N 33 
A1BO4 C15 H20 SING N N 34 
A1BO4 C15 H19 SING N N 35 
A1BO4 C15 H21 SING N N 36 
A1BO4 C3  H5  SING N N 37 
A1BO4 C3  H6  SING N N 38 
A1BO4 C1  H   SING N N 39 
A1BO4 C   H4  SING N N 40 
A1BO4 C   H3  SING N N 41 
A1BO4 C   H2  SING N N 42 
A1BO4 C12 H17 SING N N 43 
A1BO4 C11 H16 SING N N 44 
# 
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 
A1BO4 SMILES           ACDLabs              14.52   "O=C(C(OC)c1ccccc1C)N1CCCC(C1)C(N)=O"                                                                                                         
A1BO4 InChI            InChI                1.06    "InChI=1S/C16H22N2O3/c1-11-6-3-4-8-13(11)14(21-2)16(20)18-9-5-7-12(10-18)15(17)19/h3-4,6,8,12,14H,5,7,9-10H2,1-2H3,(H2,17,19)/t12-,14+/m0/s1" 
A1BO4 InChIKey         InChI                1.06    CNYNLJPJLJQEQZ-GXTWGEPZSA-N                                                                                                                   
A1BO4 SMILES_CANONICAL CACTVS               3.385   "CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2ccccc2C"                                                                                               
A1BO4 SMILES           CACTVS               3.385   "CO[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2ccccc2C"                                                                                                   
A1BO4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1[C@H](C(=O)N2CCC[C@@H](C2)C(=O)N)OC"                                                                                                
A1BO4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1C(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 
A1BO4 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-methoxy-2-(2-methylphenyl)acetyl]piperidine-3-carboxamide"         
A1BO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-methoxy-2-(2-methylphenyl)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 
A1BO4 "Create component" 2025-01-10 RCSB 
A1BO4 "Initial release"  2025-02-26 RCSB 
# 
