data_A1BS3
# 
_chem_comp.id                                    A1BS3 
_chem_comp.name                                  "(3S)-N~1~-(2-tert-butylphenyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N3 O2" 
_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                        303.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BS3 
_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        7HXS 
_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 
A1BS3 N1  N1  N 0 1 N N N N N N 8.895  16.280 21.195 1.437  1.128  -0.545 N1  A1BS3 1  
A1BS3 C4  C1  C 0 1 Y N N N N N 6.950  13.761 24.436 -2.973 -0.443 0.031  C4  A1BS3 2  
A1BS3 C5  C2  C 0 1 Y N N N N N 6.463  12.618 25.057 -4.314 -0.208 0.264  C5  A1BS3 3  
A1BS3 C6  C3  C 0 1 Y N N N N N 6.984  11.373 24.758 -4.732 1.032  0.711  C6  A1BS3 4  
A1BS3 C7  C4  C 0 1 Y N N N N N 8.001  11.247 23.857 -3.810 2.039  0.928  C7  A1BS3 5  
A1BS3 C8  C5  C 0 1 Y N N N N N 8.533  12.362 23.244 -2.468 1.810  0.697  C8  A1BS3 6  
A1BS3 C10 C6  C 0 1 N N N N N N 8.271  15.154 21.652 0.138  1.360  -0.272 C10 A1BS3 7  
A1BS3 C13 C7  C 0 1 N N N N N N 11.390 16.928 19.883 4.209  0.883  -0.042 C13 A1BS3 8  
A1BS3 C15 C8  C 0 1 N N N N N N 10.289 16.482 17.678 3.896  -1.508 0.542  C15 A1BS3 9  
A1BS3 O1  O1  O 0 1 N N N N N N 9.945  17.581 17.237 5.045  -1.627 0.173  O1  A1BS3 10 
A1BS3 N2  N2  N 0 1 N N N N N N 10.785 15.520 16.924 3.217  -2.583 0.989  N2  A1BS3 11 
A1BS3 C14 C9  C 0 1 N N S N N N 10.245 16.193 19.167 3.227  -0.158 0.502  C14 A1BS3 12 
A1BS3 C12 C10 C 0 1 N N N N N N 11.331 16.685 21.384 3.542  2.260  -0.053 C12 A1BS3 13 
A1BS3 C11 C11 C 0 1 N N N N N N 9.936  17.031 21.918 2.318  2.223  -0.974 C11 A1BS3 14 
A1BS3 C16 C12 C 0 1 N N N N N N 8.898  16.584 19.762 2.000  -0.222 -0.413 C16 A1BS3 15 
A1BS3 O   O2  O 0 1 N N N N N N 7.419  14.582 21.003 -0.292 2.497  -0.282 O   A1BS3 16 
A1BS3 N   N3  N 0 1 N N N N N N 8.588  14.752 22.907 -0.685 0.331  0.012  N   A1BS3 17 
A1BS3 C9  C13 C 0 1 Y N N N N N 8.011  13.619 23.526 -2.045 0.567  0.247  C9  A1BS3 18 
A1BS3 C1  C14 C 0 1 N N N N N N 6.294  15.112 24.815 -2.518 -1.796 -0.451 C1  A1BS3 19 
A1BS3 C3  C15 C 0 1 N N N N N N 5.241  14.950 25.929 -3.738 -2.662 -0.769 C3  A1BS3 20 
A1BS3 C2  C16 C 0 1 N N N N N N 5.547  15.749 23.627 -1.669 -1.629 -1.713 C2  A1BS3 21 
A1BS3 C   C17 C 0 1 N N N N N N 7.343  16.095 25.345 -1.683 -2.472 0.639  C   A1BS3 22 
A1BS3 H10 H1  H 0 1 N N N N N N 5.667  12.703 25.782 -5.036 -0.993 0.096  H10 A1BS3 23 
A1BS3 H11 H2  H 0 1 N N N N N N 6.583  10.494 25.241 -5.781 1.214  0.892  H11 A1BS3 24 
A1BS3 H12 H3  H 0 1 N N N N N N 8.392  10.268 23.622 -4.140 3.007  1.277  H12 A1BS3 25 
A1BS3 H13 H4  H 0 1 N N N N N N 9.352  12.259 22.548 -1.748 2.598  0.865  H13 A1BS3 26 
A1BS3 H19 H5  H 0 1 N N N N N N 11.304 18.007 19.688 5.095  0.913  0.593  H19 A1BS3 27 
A1BS3 H20 H6  H 0 1 N N N N N N 12.352 16.562 19.496 4.500  0.612  -1.057 H20 A1BS3 28 
A1BS3 H22 H7  H 0 1 N N N N N N 10.898 15.663 15.941 3.648  -3.451 1.015  H22 A1BS3 29 
A1BS3 H21 H8  H 0 1 N N N N N N 11.048 14.647 17.336 2.298  -2.487 1.285  H21 A1BS3 30 
A1BS3 H   H9  H 0 1 N N N N N N 10.387 15.112 19.315 2.918  0.125  1.508  H   A1BS3 31 
A1BS3 H17 H10 H 0 1 N N N N N N 12.079 17.317 21.885 3.229  2.520  0.958  H17 A1BS3 32 
A1BS3 H18 H11 H 0 1 N N N N N N 11.548 15.626 21.590 4.250  3.004  -0.418 H18 A1BS3 33 
A1BS3 H16 H12 H 0 1 N N N N N N 9.758  18.109 21.789 2.639  2.052  -2.001 H16 A1BS3 34 
A1BS3 H15 H13 H 0 1 N N N N N N 9.886  16.777 22.987 1.783  3.170  -0.909 H15 A1BS3 35 
A1BS3 H23 H14 H 0 1 N N N N N N 8.730  17.661 19.615 1.255  -0.888 0.022  H23 A1BS3 36 
A1BS3 H24 H15 H 0 1 N N N N N N 8.098  16.016 19.264 2.295  -0.593 -1.395 H24 A1BS3 37 
A1BS3 H14 H16 H 0 1 N N N N N N 9.263  15.282 23.420 -0.335 -0.572 0.054  H14 A1BS3 38 
A1BS3 H8  H17 H 0 1 N N N N N N 4.460  14.250 25.597 -4.333 -2.181 -1.546 H8  A1BS3 39 
A1BS3 H9  H18 H 0 1 N N N N N N 5.724  14.557 26.836 -3.409 -3.641 -1.118 H9  A1BS3 40 
A1BS3 H7  H19 H 0 1 N N N N N N 4.787  15.927 26.149 -4.343 -2.782 0.130  H7  A1BS3 41 
A1BS3 H6  H20 H 0 1 N N N N N N 4.794  15.044 23.246 -0.748 -1.101 -1.464 H6  A1BS3 42 
A1BS3 H4  H21 H 0 1 N N N N N N 5.050  16.672 23.959 -1.426 -2.610 -2.121 H4  A1BS3 43 
A1BS3 H5  H22 H 0 1 N N N N N N 6.264  15.986 22.828 -2.227 -1.056 -2.453 H5  A1BS3 44 
A1BS3 H2  H23 H 0 1 N N N N N N 7.876  15.641 26.193 -2.326 -2.729 1.481  H2  A1BS3 45 
A1BS3 H1  H24 H 0 1 N N N N N N 8.060  16.332 24.545 -1.228 -3.378 0.239  H1  A1BS3 46 
A1BS3 H3  H25 H 0 1 N N N N N N 6.846  17.018 25.677 -0.901 -1.790 0.973  H3  A1BS3 47 
# 
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 
A1BS3 C   C1  SING N N 1  
A1BS3 C2  C1  SING N N 2  
A1BS3 C3  C1  SING N N 3  
A1BS3 C1  C4  SING N N 4  
A1BS3 C4  C5  DOUB Y N 5  
A1BS3 C5  C6  SING Y N 6  
A1BS3 C6  C7  DOUB Y N 7  
A1BS3 C7  C8  SING Y N 8  
A1BS3 C8  C9  DOUB Y N 9  
A1BS3 C4  C9  SING Y N 10 
A1BS3 C9  N   SING N N 11 
A1BS3 N   C10 SING N N 12 
A1BS3 O   C10 DOUB N N 13 
A1BS3 C10 N1  SING N N 14 
A1BS3 N1  C11 SING N N 15 
A1BS3 C11 C12 SING N N 16 
A1BS3 C12 C13 SING N N 17 
A1BS3 C13 C14 SING N N 18 
A1BS3 C14 C15 SING N N 19 
A1BS3 N2  C15 SING N N 20 
A1BS3 C15 O1  DOUB N N 21 
A1BS3 C16 C14 SING N N 22 
A1BS3 N1  C16 SING N N 23 
A1BS3 C5  H10 SING N N 24 
A1BS3 C6  H11 SING N N 25 
A1BS3 C7  H12 SING N N 26 
A1BS3 C8  H13 SING N N 27 
A1BS3 C13 H19 SING N N 28 
A1BS3 C13 H20 SING N N 29 
A1BS3 N2  H22 SING N N 30 
A1BS3 N2  H21 SING N N 31 
A1BS3 C14 H   SING N N 32 
A1BS3 C12 H17 SING N N 33 
A1BS3 C12 H18 SING N N 34 
A1BS3 C11 H16 SING N N 35 
A1BS3 C11 H15 SING N N 36 
A1BS3 C16 H23 SING N N 37 
A1BS3 C16 H24 SING N N 38 
A1BS3 N   H14 SING N N 39 
A1BS3 C3  H8  SING N N 40 
A1BS3 C3  H9  SING N N 41 
A1BS3 C3  H7  SING N N 42 
A1BS3 C2  H6  SING N N 43 
A1BS3 C2  H4  SING N N 44 
A1BS3 C2  H5  SING N N 45 
A1BS3 C   H2  SING N N 46 
A1BS3 C   H1  SING N N 47 
A1BS3 C   H3  SING N N 48 
# 
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 
A1BS3 SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1C(C)(C)C)N1CCCC(C1)C(N)=O"                                                                                                            
A1BS3 InChI            InChI                1.06    "InChI=1S/C17H25N3O2/c1-17(2,3)13-8-4-5-9-14(13)19-16(22)20-10-6-7-12(11-20)15(18)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,18,21)(H,19,22)/t12-/m0/s1" 
A1BS3 InChIKey         InChI                1.06    NNZDJLYJDJZVJG-LBPRGKRZSA-N                                                                                                                         
A1BS3 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)c1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                       
A1BS3 SMILES           CACTVS               3.385   "CC(C)(C)c1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                         
A1BS3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)c1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                       
A1BS3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)c1ccccc1NC(=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 
A1BS3 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-tert-butylphenyl)piperidine-1,3-dicarboxamide"        
A1BS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-~{tert}-butylphenyl)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 
A1BS3 "Create component" 2025-01-15 RCSB 
A1BS3 "Initial release"  2025-02-26 RCSB 
# 
