data_A1BSW
# 
_chem_comp.id                                    A1BSW 
_chem_comp.name                                  "(1R,4S)-2-[(2-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        288.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSW 
_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        7HZ5 
_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 
A1BSW N1  N1  N 0 1 N N N N N N 10.651 15.581 17.336 4.678  -0.576 2.031  N1  A1BSW 1  
A1BSW C4  C1  C 0 1 Y N N N N N 5.444  12.785 25.239 -4.549 1.677  0.889  C4  A1BSW 2  
A1BSW C5  C2  C 0 1 Y N N N N N 5.879  13.755 24.353 -3.190 1.499  1.074  C5  A1BSW 3  
A1BSW C6  C3  C 0 1 Y N N N N N 6.842  13.463 23.392 -2.589 0.315  0.694  C6  A1BSW 4  
A1BSW C7  C4  C 0 1 N N N N N N 7.187  14.448 22.298 -1.108 0.123  0.896  C7  A1BSW 5  
A1BSW C8  C5  C 0 1 N N N N N N 8.393  15.287 22.667 -0.376 0.483  -0.371 C8  A1BSW 6  
A1BSW C10 C6  C 0 1 N N S N N N 10.177 16.232 19.585 3.301  0.003  0.059  C10 A1BSW 7  
A1BSW C13 C7  C 0 1 N N N N N N 11.435 15.618 21.598 2.596  2.008  -1.160 C13 A1BSW 8  
A1BSW C15 C8  C 0 1 N N N N N N 10.263 17.437 20.525 2.989  -0.353 -1.439 C15 A1BSW 9  
A1BSW O2  O1  O 0 1 N N N N N N 9.798  17.631 17.724 4.903  -1.728 0.148  O2  A1BSW 10 
A1BSW C11 C9  C 0 1 N N N N N N 10.176 16.530 18.128 4.352  -0.830 0.748  C11 A1BSW 11 
A1BSW C9  C10 C 0 1 N N N N N N 8.965  15.511 20.206 1.864  -0.052 0.664  C9  A1BSW 12 
A1BSW C14 C11 C 0 1 N N S N N N 10.300 16.623 21.816 1.848  0.713  -1.601 C14 A1BSW 13 
A1BSW C12 C12 C 0 1 N N N N N N 11.418 15.423 20.062 3.599  1.530  -0.066 C12 A1BSW 14 
A1BSW N   N2  N 0 1 N N N N N N 9.158  15.710 21.651 0.967  0.387  -0.424 N   A1BSW 15 
A1BSW O1  O2  O 0 1 N N N N N N 8.644  15.583 23.830 -0.997 0.859  -1.343 O1  A1BSW 16 
A1BSW C1  C13 C 0 1 Y N N N N N 7.393  12.182 23.377 -3.349 -0.696 0.126  C1  A1BSW 17 
A1BSW O   O3  O 0 1 N N N N N N 8.399  12.003 22.466 -2.759 -1.860 -0.254 O   A1BSW 18 
A1BSW C   C14 C 0 1 N N N N N N 9.381  10.999 22.729 -3.602 -2.855 -0.837 C   A1BSW 19 
A1BSW C3  C15 C 0 1 Y N N N N N 5.958  11.511 25.175 -5.310 0.668  0.329  C3  A1BSW 20 
A1BSW C2  C16 C 0 1 Y N N N N N 6.931  11.197 24.238 -4.712 -0.516 -0.058 C2  A1BSW 21 
A1BSW H13 H1  H 0 1 N N N N N N 10.718 15.739 16.351 4.237  0.142  2.511  H13 A1BSW 22 
A1BSW H12 H2  H 0 1 N N N N N N 10.943 14.706 17.723 5.351  -1.114 2.476  H12 A1BSW 23 
A1BSW H6  H3  H 0 1 N N N N N N 4.699  13.029 25.982 -5.017 2.603  1.187  H6  A1BSW 24 
A1BSW H7  H4  H 0 1 N N N N N N 5.466  14.751 24.408 -2.598 2.287  1.516  H7  A1BSW 25 
A1BSW H9  H5  H 0 1 N N N N N N 7.407  13.893 21.374 -0.765 0.765  1.708  H9  A1BSW 26 
A1BSW H8  H6  H 0 1 N N N N N N 6.327  15.113 22.131 -0.908 -0.919 1.148  H8  A1BSW 27 
A1BSW H17 H7  H 0 1 N N N N N N 11.234 14.672 22.121 3.142  2.438  -2.000 H17 A1BSW 28 
A1BSW H16 H8  H 0 1 N N N N N N 12.399 16.027 21.936 1.891  2.735  -0.754 H16 A1BSW 29 
A1BSW H19 H9  H 0 1 N N N N N N 9.382  18.092 20.460 3.836  -0.152 -2.095 H19 A1BSW 30 
A1BSW H18 H10 H 0 1 N N N N N N 11.175 18.033 20.371 2.620  -1.372 -1.553 H18 A1BSW 31 
A1BSW H11 H11 H 0 1 N N N N N N 8.970  14.441 19.951 1.620  -1.070 0.968  H11 A1BSW 32 
A1BSW H10 H12 H 0 1 N N N N N N 8.021  15.964 19.868 1.787  0.624  1.516  H10 A1BSW 33 
A1BSW H   H13 H 0 1 N N N N N N 10.345 17.203 22.750 1.357  0.758  -2.573 H   A1BSW 34 
A1BSW H15 H14 H 0 1 N N N N N N 11.311 14.359 19.806 3.392  2.037  0.876  H15 A1BSW 35 
A1BSW H14 H15 H 0 1 N N N N N N 12.339 15.819 19.609 4.633  1.693  -0.370 H14 A1BSW 36 
A1BSW H2  H16 H 0 1 N N N N N N 10.115 10.980 21.910 -4.377 -3.139 -0.124 H2  A1BSW 37 
A1BSW H1  H17 H 0 1 N N N N N N 9.894  11.227 23.675 -4.068 -2.454 -1.738 H1  A1BSW 38 
A1BSW H3  H18 H 0 1 N N N N N N 8.890  10.017 22.805 -3.007 -3.731 -1.095 H3  A1BSW 39 
A1BSW H5  H19 H 0 1 N N N N N N 5.603  10.752 25.857 -6.371 0.809  0.185  H5  A1BSW 40 
A1BSW H4  H20 H 0 1 N N N N N N 7.326  10.194 24.179 -5.306 -1.302 -0.501 H4  A1BSW 41 
# 
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 
A1BSW C   O   SING N N 1  
A1BSW O   C1  SING N N 2  
A1BSW C1  C2  DOUB Y N 3  
A1BSW C2  C3  SING Y N 4  
A1BSW C3  C4  DOUB Y N 5  
A1BSW C4  C5  SING Y N 6  
A1BSW C5  C6  DOUB Y N 7  
A1BSW C1  C6  SING Y N 8  
A1BSW C6  C7  SING N N 9  
A1BSW C7  C8  SING N N 10 
A1BSW O1  C8  DOUB N N 11 
A1BSW C8  N   SING N N 12 
A1BSW N   C9  SING N N 13 
A1BSW C9  C10 SING N N 14 
A1BSW C10 C11 SING N N 15 
A1BSW N1  C11 SING N N 16 
A1BSW C11 O2  DOUB N N 17 
A1BSW C10 C12 SING N N 18 
A1BSW C12 C13 SING N N 19 
A1BSW C13 C14 SING N N 20 
A1BSW N   C14 SING N N 21 
A1BSW C14 C15 SING N N 22 
A1BSW C15 C10 SING N N 23 
A1BSW N1  H13 SING N N 24 
A1BSW N1  H12 SING N N 25 
A1BSW C4  H6  SING N N 26 
A1BSW C5  H7  SING N N 27 
A1BSW C7  H9  SING N N 28 
A1BSW C7  H8  SING N N 29 
A1BSW C13 H17 SING N N 30 
A1BSW C13 H16 SING N N 31 
A1BSW C15 H19 SING N N 32 
A1BSW C15 H18 SING N N 33 
A1BSW C9  H11 SING N N 34 
A1BSW C9  H10 SING N N 35 
A1BSW C14 H   SING N N 36 
A1BSW C12 H15 SING N N 37 
A1BSW C12 H14 SING N N 38 
A1BSW C   H2  SING N N 39 
A1BSW C   H1  SING N N 40 
A1BSW C   H3  SING N N 41 
A1BSW C3  H5  SING N N 42 
A1BSW C2  H4  SING N N 43 
# 
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 
A1BSW SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CC2(CCC1C2)C(N)=O"                                                                                               
A1BSW InChI            InChI                1.06    "InChI=1S/C16H20N2O3/c1-21-13-5-3-2-4-11(13)8-14(19)18-10-16(15(17)20)7-6-12(18)9-16/h2-5,12H,6-10H2,1H3,(H2,17,20)/t12-,16+/m1/s1" 
A1BSW InChIKey         InChI                1.06    SHHPINGYNRIYNK-WBMJQRKESA-N                                                                                                         
A1BSW SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2C[C@@]3(CC[C@H]2C3)C(N)=O"                                                                                       
A1BSW SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2C[C]3(CC[CH]2C3)C(N)=O"                                                                                          
A1BSW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2C[C@@]3(CC[C@H]2C3)C(=O)N"                                                                                       
A1BSW SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CC3(CCC2C3)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 
A1BSW "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,4S)-2-[(2-methoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptane-4-carboxamide"           
A1BSW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},4~{S})-2-[2-(2-methoxyphenyl)ethanoyl]-2-azabicyclo[2.2.1]heptane-4-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 
A1BSW "Create component" 2025-01-15 RCSB 
A1BSW "Initial release"  2025-02-26 RCSB 
# 
