data_A1B3N
# 
_chem_comp.id                                    A1B3N 
_chem_comp.name                                  "(4aR,7aS)-1-{[2-(methylsulfanyl)phenyl]acetyl}octahydro-5H-pyrrolo[3,4-b]pyridin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        304.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3N 
_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        7I56 
_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 
A1B3N N1  N1  N 0 1 N N N N N N 4.197 16.343 21.339 3.956  1.698  0.742  N1  A1B3N 1  
A1B3N C4  C1  C 0 1 Y N N N N N 5.531 12.414 25.924 -4.152 -2.093 1.087  C4  A1B3N 2  
A1B3N C5  C2  C 0 1 Y N N N N N 6.187 13.550 25.473 -2.934 -2.098 0.431  C5  A1B3N 3  
A1B3N C6  C3  C 0 1 Y N N N N N 7.224 13.458 24.546 -2.463 -0.943 -0.161 C6  A1B3N 4  
A1B3N C7  C4  C 0 1 N N N N N N 7.936 14.675 23.998 -1.136 -0.949 -0.876 C7  A1B3N 5  
A1B3N C8  C5  C 0 1 N N N N N N 7.508 15.985 24.623 -0.057 -0.477 0.065  C8  A1B3N 6  
A1B3N C10 C6  C 0 1 N N N N N N 4.376 17.239 25.608 2.727  -1.743 -1.682 C10 A1B3N 7  
A1B3N C13 C7  C 0 1 N N N N N N 3.273 15.904 22.193 4.570  0.502  0.793  C13 A1B3N 8  
A1B3N C15 C8  C 0 1 N N S N N N 5.406 15.910 23.284 2.223  0.065  0.571  C15 A1B3N 9  
A1B3N O1  O1  O 0 1 N N N N N N 2.107 15.634 21.903 5.727  0.323  1.109  O1  A1B3N 10 
A1B3N C14 C9  C 0 1 N N N N N N 5.486 16.633 21.943 2.547  1.557  0.347  C14 A1B3N 11 
A1B3N C12 C10 C 0 1 N N R N N N 3.889 15.814 23.576 3.593  -0.593 0.395  C12 A1B3N 12 
A1B3N C11 C11 C 0 1 N N N N N N 3.368 16.903 24.521 3.899  -1.024 -1.027 C11 A1B3N 13 
A1B3N C9  C12 C 0 1 N N N N N N 5.710 17.637 25.006 1.534  -0.781 -1.739 C9  A1B3N 14 
A1B3N N   N2  N 0 1 N N N N N N 6.302 16.505 24.296 1.220  -0.400 -0.359 N   A1B3N 15 
A1B3N O   O2  O 0 1 N N N N N N 8.280 16.570 25.345 -0.338 -0.167 1.203  O   A1B3N 16 
A1B3N C1  C13 C 0 1 Y N N N N N 7.594 12.187 24.104 -3.215 0.225  -0.099 C1  A1B3N 17 
A1B3N S   S1  S 0 1 N N N N N N 8.972 12.154 22.999 -2.615 1.702  -0.848 S   A1B3N 18 
A1B3N C   C14 C 0 1 N N N N N N 9.125 10.419 22.648 -3.925 2.904  -0.488 C   A1B3N 19 
A1B3N C3  C15 C 0 1 Y N N N N N 5.882 11.183 25.450 -4.905 -0.935 1.146  C3  A1B3N 20 
A1B3N C2  C16 C 0 1 Y N N N N N 6.911 11.054 24.537 -4.438 0.225  0.561  C2  A1B3N 21 
A1B3N H17 H1  H 0 1 N N N N N N 4.018 16.463 20.363 4.387  2.544  0.944  H17 A1B3N 22 
A1B3N H7  H2  H 0 1 N N N N N N 4.739 12.504 26.653 -4.518 -2.998 1.550  H7  A1B3N 23 
A1B3N H8  H3  H 0 1 N N N N N N 5.890 14.519 25.845 -2.351 -3.005 0.384  H8  A1B3N 24 
A1B3N H9  H4  H 0 1 N N N N N N 9.015 14.548 24.170 -0.909 -1.961 -1.211 H9  A1B3N 25 
A1B3N H10 H5  H 0 1 N N N N N N 7.741 14.730 22.917 -1.184 -0.282 -1.737 H10 A1B3N 26 
A1B3N H14 H6  H 0 1 N N N N N N 4.520 16.358 26.251 3.002  -2.045 -2.693 H14 A1B3N 27 
A1B3N H13 H7  H 0 1 N N N N N N 3.990 18.074 26.211 2.464  -2.623 -1.096 H13 A1B3N 28 
A1B3N H1  H8  H 0 1 N N N N N N 5.753 14.881 23.108 1.871  -0.082 1.592  H1  A1B3N 29 
A1B3N H19 H9  H 0 1 N N N N N N 6.308 16.238 21.329 1.915  2.181  0.979  H19 A1B3N 30 
A1B3N H18 H10 H 0 1 N N N N N N 5.622 17.715 22.085 2.415  1.820  -0.702 H18 A1B3N 31 
A1B3N H   H11 H 0 1 N N N N N N 3.670 14.827 24.009 3.684  -1.439 1.077  H   A1B3N 32 
A1B3N H15 H12 H 0 1 N N N N N N 2.440 16.550 24.994 4.761  -1.692 -1.015 H15 A1B3N 33 
A1B3N H16 H13 H 0 1 N N N N N N 3.159 17.811 23.936 4.147  -0.142 -1.617 H16 A1B3N 34 
A1B3N H11 H14 H 0 1 N N N N N N 6.390 17.958 25.809 1.798  0.103  -2.320 H11 A1B3N 35 
A1B3N H12 H15 H 0 1 N N N N N N 5.557 18.468 24.302 0.678  -1.280 -2.194 H12 A1B3N 36 
A1B3N H3  H16 H 0 1 N N N N N N 9.965 10.257 21.956 -4.043 2.999  0.592  H3  A1B3N 37 
A1B3N H2  H17 H 0 1 N N N N N N 9.310 9.871  23.583 -3.657 3.872  -0.911 H2  A1B3N 38 
A1B3N H4  H18 H 0 1 N N N N N N 8.195 10.055 22.187 -4.862 2.562  -0.927 H4  A1B3N 39 
A1B3N H6  H19 H 0 1 N N N N N N 5.353 10.305 25.790 -5.856 -0.935 1.659  H6  A1B3N 40 
A1B3N H5  H20 H 0 1 N N N N N N 7.184 10.079 24.161 -5.024 1.130  0.611  H5  A1B3N 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 
A1B3N C   S   SING N N 1  
A1B3N S   C1  SING N N 2  
A1B3N C1  C2  DOUB Y N 3  
A1B3N C2  C3  SING Y N 4  
A1B3N C3  C4  DOUB Y N 5  
A1B3N C4  C5  SING Y N 6  
A1B3N C5  C6  DOUB Y N 7  
A1B3N C1  C6  SING Y N 8  
A1B3N C6  C7  SING N N 9  
A1B3N C7  C8  SING N N 10 
A1B3N O   C8  DOUB N N 11 
A1B3N C8  N   SING N N 12 
A1B3N N   C9  SING N N 13 
A1B3N C9  C10 SING N N 14 
A1B3N C10 C11 SING N N 15 
A1B3N C11 C12 SING N N 16 
A1B3N C12 C13 SING N N 17 
A1B3N C13 O1  DOUB N N 18 
A1B3N N1  C13 SING N N 19 
A1B3N C14 N1  SING N N 20 
A1B3N C15 C14 SING N N 21 
A1B3N C12 C15 SING N N 22 
A1B3N N   C15 SING N N 23 
A1B3N N1  H17 SING N N 24 
A1B3N C4  H7  SING N N 25 
A1B3N C5  H8  SING N N 26 
A1B3N C7  H9  SING N N 27 
A1B3N C7  H10 SING N N 28 
A1B3N C10 H14 SING N N 29 
A1B3N C10 H13 SING N N 30 
A1B3N C15 H1  SING N N 31 
A1B3N C14 H19 SING N N 32 
A1B3N C14 H18 SING N N 33 
A1B3N C12 H   SING N N 34 
A1B3N C11 H15 SING N N 35 
A1B3N C11 H16 SING N N 36 
A1B3N C9  H11 SING N N 37 
A1B3N C9  H12 SING N N 38 
A1B3N C   H3  SING N N 39 
A1B3N C   H2  SING N N 40 
A1B3N C   H4  SING N N 41 
A1B3N C3  H6  SING N N 42 
A1B3N C2  H5  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 
A1B3N SMILES           ACDLabs              14.52   "CSc1ccccc1CC(=O)N1CCCC2C(=O)NCC21"                                                                                                            
A1B3N InChI            InChI                1.06    "InChI=1S/C16H20N2O2S/c1-21-14-7-3-2-5-11(14)9-15(19)18-8-4-6-12-13(18)10-17-16(12)20/h2-3,5,7,12-13H,4,6,8-10H2,1H3,(H,17,20)/t12-,13-/m1/s1" 
A1B3N InChIKey         InChI                1.06    NUFYJAWXWSXWTQ-CHWSQXEVSA-N                                                                                                                    
A1B3N SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@@H]3[C@H]2CNC3=O"                                                                                                     
A1B3N SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[CH]3[CH]2CNC3=O"                                                                                                        
A1B3N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@H]3[C@H]2CNC3=O"                                                                                                     
A1B3N SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC3C2CNC3=O"                                                                                                              
# 
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 
A1B3N "SYSTEMATIC NAME" ACDLabs              14.52   "(4aR,7aS)-1-{[2-(methylsulfanyl)phenyl]acetyl}octahydro-5H-pyrrolo[3,4-b]pyridin-5-one"                                       
A1B3N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{a}~{R},7~{a}~{S})-1-[2-(2-methylsulfanylphenyl)ethanoyl]-3,4,4~{a},6,7,7~{a}-hexahydro-2~{H}-pyrrolo[3,4-b]pyridin-5-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3N "Create component" 2025-03-21 RCSB 
A1B3N "Initial release"  2025-04-02 RCSB 
# 
