data_A1B6B
# 
_chem_comp.id                                    A1B6B 
_chem_comp.name                                  "(1s,5s)-3-[(2-methylphenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O2" 
_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                        272.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B6B 
_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        7I7L 
_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 
A1B6B N1  N1  N 0 1 N N N N N N 10.957 13.752 17.875 4.537  1.444  1.389  N1  A1B6B 1  
A1B6B C4  C1  C 0 1 Y N N N N N 7.156  10.365 26.284 -4.986 -0.090 1.239  C4  A1B6B 2  
A1B6B C5  C2  C 0 1 Y N N N N N 8.063  11.238 25.705 -3.766 -0.726 1.103  C5  A1B6B 3  
A1B6B C6  C3  C 0 1 Y N N N N N 8.970  10.792 24.744 -2.955 -0.439 0.021  C6  A1B6B 4  
A1B6B C7  C4  C 0 1 N N N N N N 9.981  11.765 24.180 -1.624 -1.131 -0.128 C7  A1B6B 5  
A1B6B C8  C5  C 0 1 N N N N N N 9.559  12.339 22.838 -0.539 -0.265 0.457  C8  A1B6B 6  
A1B6B C10 C6  C 0 1 N N N N N N 12.595 14.351 21.847 2.442  -1.769 -0.913 C10 A1B6B 7  
A1B6B C13 C7  C 0 1 N N N N N N 10.852 14.722 18.771 4.066  1.099  0.175  C13 A1B6B 8  
A1B6B C15 C8  C 0 1 N N N N N N 12.609 13.625 20.478 2.569  -0.307 -1.388 C15 A1B6B 9  
A1B6B O1  O1  O 0 1 N N N N N N 10.451 15.852 18.481 4.469  1.669  -0.817 O1  A1B6B 10 
A1B6B C12 C9  C 0 1 N N N N N N 11.284 14.397 20.200 3.037  0.004  0.048  C12 A1B6B 11 
A1B6B C11 C10 C 0 1 N N N N N N 11.827 15.505 21.152 3.592  -1.433 0.057  C11 A1B6B 12 
A1B6B C9  C11 C 0 1 N N N N N N 11.676 13.651 22.846 1.120  -1.984 -0.151 C9  A1B6B 13 
A1B6B C14 C12 C 0 1 N N N N N N 10.103 13.680 20.887 1.831  0.153  0.996  C14 A1B6B 14 
A1B6B N   N2  N 0 1 N N N N N N 10.433 13.173 22.226 0.742  -0.683 0.436  N   A1B6B 15 
A1B6B O   O2  O 0 1 N N N N N N 8.471  12.065 22.350 -0.818 0.809  0.947  O   A1B6B 16 
A1B6B C1  C13 C 0 1 Y N N N N N 8.961  9.442  24.358 -3.364 0.482  -0.925 C1  A1B6B 17 
A1B6B C   C14 C 0 1 N N N N N N 9.973  8.879  23.393 -2.477 0.799  -2.102 C   A1B6B 18 
A1B6B C3  C15 C 0 1 Y N N N N N 7.131  9.048  25.898 -5.398 0.827  0.291  C3  A1B6B 19 
A1B6B C2  C16 C 0 1 Y N N N N N 8.021  8.591  24.940 -4.584 1.117  -0.789 C2  A1B6B 20 
A1B6B H15 H1  H 0 1 N N N N N N 10.707 13.922 16.922 5.199  2.148  1.471  H15 A1B6B 21 
A1B6B H14 H2  H 0 1 N N N N N N 11.287 12.849 18.152 4.211  0.990  2.182  H14 A1B6B 22 
A1B6B H6  H3  H 0 1 N N N N N N 6.469  10.720 27.038 -5.620 -0.314 2.085  H6  A1B6B 23 
A1B6B H7  H4  H 0 1 N N N N N N 8.068  12.276 26.002 -3.446 -1.445 1.842  H7  A1B6B 24 
A1B6B H8  H5  H 0 1 N N N N N N 10.107 12.593 24.893 -1.651 -2.086 0.398  H8  A1B6B 25 
A1B6B H9  H6  H 0 1 N N N N N N 10.940 11.241 24.053 -1.421 -1.304 -1.185 H9  A1B6B 26 
A1B6B H   H7  H 0 1 N N N N N N 13.587 14.625 22.235 2.666  -2.529 -1.662 H   A1B6B 27 
A1B6B H19 H8  H 0 1 N N N N N N 12.510 12.531 20.529 3.339  -0.155 -2.145 H19 A1B6B 28 
A1B6B H18 H9  H 0 1 N N N N N N 13.450 13.887 19.819 1.617  0.154  -1.651 H18 A1B6B 29 
A1B6B H12 H10 H 0 1 N N N N N N 11.067 16.001 21.773 3.510  -1.930 1.024  H12 A1B6B 30 
A1B6B H13 H11 H 0 1 N N N N N N 12.460 16.265 20.671 4.583  -1.525 -0.387 H13 A1B6B 31 
A1B6B H10 H12 H 0 1 N N N N N N 11.421 14.360 23.648 0.345  -2.320 -0.840 H10 A1B6B 32 
A1B6B H11 H13 H 0 1 N N N N N N 12.211 12.790 23.274 1.262  -2.722 0.638  H11 A1B6B 33 
A1B6B H16 H14 H 0 1 N N N N N N 9.268  14.390 20.978 2.092  -0.212 1.990  H16 A1B6B 34 
A1B6B H17 H15 H 0 1 N N N N N N 9.796  12.832 20.258 1.529  1.198  1.053  H17 A1B6B 35 
A1B6B H2  H16 H 0 1 N N N N N N 9.580  8.946  22.368 -1.814 1.624  -1.845 H2  A1B6B 36 
A1B6B H3  H17 H 0 1 N N N N N N 10.908 9.454  23.465 -1.884 -0.079 -2.356 H3  A1B6B 37 
A1B6B H1  H18 H 0 1 N N N N N N 10.170 7.826  23.642 -3.094 1.081  -2.956 H1  A1B6B 38 
A1B6B H5  H19 H 0 1 N N N N N N 6.418  8.369  26.341 -6.351 1.323  0.397  H5  A1B6B 39 
A1B6B H4  H20 H 0 1 N N N N N N 7.987  7.555  24.637 -4.904 1.837  -1.528 H4  A1B6B 40 
# 
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 
A1B6B C   C1  SING N N 1  
A1B6B C1  C2  DOUB Y N 2  
A1B6B C2  C3  SING Y N 3  
A1B6B C3  C4  DOUB Y N 4  
A1B6B C4  C5  SING Y N 5  
A1B6B C5  C6  DOUB Y N 6  
A1B6B C1  C6  SING Y N 7  
A1B6B C6  C7  SING N N 8  
A1B6B C7  C8  SING N N 9  
A1B6B O   C8  DOUB N N 10 
A1B6B C8  N   SING N N 11 
A1B6B N   C9  SING N N 12 
A1B6B C9  C10 SING N N 13 
A1B6B C10 C11 SING N N 14 
A1B6B C11 C12 SING N N 15 
A1B6B C12 C13 SING N N 16 
A1B6B N1  C13 SING N N 17 
A1B6B C13 O1  DOUB N N 18 
A1B6B C14 C12 SING N N 19 
A1B6B N   C14 SING N N 20 
A1B6B C15 C12 SING N N 21 
A1B6B C10 C15 SING N N 22 
A1B6B N1  H15 SING N N 23 
A1B6B N1  H14 SING N N 24 
A1B6B C4  H6  SING N N 25 
A1B6B C5  H7  SING N N 26 
A1B6B C7  H8  SING N N 27 
A1B6B C7  H9  SING N N 28 
A1B6B C10 H   SING N N 29 
A1B6B C15 H19 SING N N 30 
A1B6B C15 H18 SING N N 31 
A1B6B C11 H12 SING N N 32 
A1B6B C11 H13 SING N N 33 
A1B6B C9  H10 SING N N 34 
A1B6B C9  H11 SING N N 35 
A1B6B C14 H16 SING N N 36 
A1B6B C14 H17 SING N N 37 
A1B6B C   H2  SING N N 38 
A1B6B C   H3  SING N N 39 
A1B6B C   H1  SING N N 40 
A1B6B C3  H5  SING N N 41 
A1B6B C2  H4  SING N N 42 
# 
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 
A1B6B SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1C)N1CC2CC(C2)(C1)C(N)=O"                                                                                     
A1B6B InChI            InChI                1.06    "InChI=1S/C16H20N2O2/c1-11-4-2-3-5-13(11)6-14(19)18-9-12-7-16(8-12,10-18)15(17)20/h2-5,12H,6-10H2,1H3,(H2,17,20)/t12-,16+" 
A1B6B InChIKey         InChI                1.06    NSXJPJIBAXHMJJ-DRQUAOQDSA-N                                                                                                
A1B6B SMILES_CANONICAL CACTVS               3.385   "Cc1ccccc1CC(=O)N2CC3CC(C3)(C2)C(N)=O"                                                                                     
A1B6B SMILES           CACTVS               3.385   "Cc1ccccc1CC(=O)N2CC3CC(C3)(C2)C(N)=O"                                                                                     
A1B6B SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1CC(=O)N2CC3CC(C3)(C2)C(=O)N"                                                                                     
A1B6B SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1CC(=O)N2CC3CC(C3)(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 
A1B6B "SYSTEMATIC NAME" ACDLabs              14.52   "(1s,5s)-3-[(2-methylphenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide" 
A1B6B "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[2-(2-methylphenyl)ethanoyl]-3-azabicyclo[3.1.1]heptane-1-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 
A1B6B "Create component" 2025-03-24 RCSB 
A1B6B "Initial release"  2025-04-02 RCSB 
# 
