data_A1B40
# 
_chem_comp.id                                    A1B40 
_chem_comp.name                                  "(1R,5R)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[3.1.0]hexane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 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                     2025-03-24 
_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                        290.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B40 
_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        7I6C 
_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 
A1B40 N1  N1  N 0 1 N N N N N N 10.786 15.626 17.332 4.302  1.230  1.857  N1  A1B40 1  
A1B40 C4  C1  C 0 1 Y N N N N N 5.787  12.997 25.539 -4.445 -1.727 0.621  C4  A1B40 2  
A1B40 C5  C2  C 0 1 Y N N N N N 6.631  13.966 25.022 -3.181 -1.941 0.103  C5  A1B40 3  
A1B40 C6  C3  C 0 1 Y N N N N N 7.658  13.627 24.139 -2.408 -0.871 -0.302 C6  A1B40 4  
A1B40 C7  C4  C 0 1 N N N N N N 8.679  14.675 23.747 -1.031 -1.106 -0.867 C7  A1B40 5  
A1B40 C8  C5  C 0 1 N N N N N N 8.278  15.339 22.444 -0.008 -0.967 0.230  C8  A1B40 6  
A1B40 C10 C6  C 0 1 N N R N N N 11.334 15.728 20.413 3.206  -0.601 -1.392 C10 A1B40 7  
A1B40 C13 C7  C 0 1 N N N N N N 10.227 16.577 18.070 4.011  1.030  0.556  C13 A1B40 8  
A1B40 O1  O1  O 0 1 N N N N N N 9.630  17.526 17.570 4.119  1.942  -0.236 O1  A1B40 9  
A1B40 C12 C8  C 0 1 N N R N N N 10.271 16.422 19.583 3.551  -0.326 0.086  C12 A1B40 10 
A1B40 C11 C9  C 0 1 N N N N N N 11.260 17.230 20.387 4.481  -1.181 -0.776 C11 A1B40 11 
A1B40 C9  C10 C 0 1 N N N N N N 10.641 15.047 21.588 1.922  -1.457 -1.349 C9  A1B40 12 
A1B40 C14 C11 C 0 1 N N N N N N 8.925  16.188 20.262 2.432  -1.021 0.892  C14 A1B40 13 
A1B40 N   N2  N 0 1 N N N N N N 9.250  15.508 21.516 1.301  -1.135 -0.043 N   A1B40 14 
A1B40 O   O2  O 0 1 N N N N N N 7.110  15.669 22.241 -0.362 -0.703 1.360  O   A1B40 15 
A1B40 C1  C12 C 0 1 Y N N N N N 7.771  12.291 23.734 -2.903 0.423  -0.188 C1  A1B40 16 
A1B40 S   S1  S 0 1 N N N N N N 8.976  11.929 22.486 -1.918 1.792  -0.697 S   A1B40 17 
A1B40 C   C13 C 0 1 N N N N N N 9.079  10.135 22.529 -2.986 3.216  -0.345 C   A1B40 18 
A1B40 C3  C14 C 0 1 Y N N N N N 5.940  11.678 25.170 -4.943 -0.442 0.731  C3  A1B40 19 
A1B40 C2  C15 C 0 1 Y N N N N N 6.924  11.318 24.263 -4.174 0.634  0.333  C2  A1B40 20 
A1B40 H15 H1  H 0 1 N N N N N N 10.728 15.668 16.335 4.599  2.103  2.159  H15 A1B40 21 
A1B40 H14 H2  H 0 1 N N N N N N 11.265 14.867 17.773 4.212  0.502  2.491  H14 A1B40 22 
A1B40 H6  H3  H 0 1 N N N N N N 5.007  13.276 26.233 -5.047 -2.566 0.937  H6  A1B40 23 
A1B40 H7  H4  H 0 1 N N N N N N 6.493  14.999 25.306 -2.797 -2.947 0.015  H7  A1B40 24 
A1B40 H8  H5  H 0 1 N N N N N N 8.740  15.436 24.539 -0.977 -2.109 -1.289 H8  A1B40 25 
A1B40 H9  H6  H 0 1 N N N N N N 9.661  14.196 23.623 -0.829 -0.372 -1.647 H9  A1B40 26 
A1B40 H   H7  H 0 1 N N N N N N 12.165 15.214 19.907 3.282  0.175  -2.154 H   A1B40 27 
A1B40 H12 H8  H 0 1 N N N N N N 10.924 17.778 21.279 4.502  -2.253 -0.582 H12 A1B40 28 
A1B40 H13 H9  H 0 1 N N N N N N 12.042 17.809 19.874 5.431  -0.740 -1.080 H13 A1B40 29 
A1B40 H10 H10 H 0 1 N N N N N N 11.102 15.351 22.540 1.255  -1.183 -2.166 H10 A1B40 30 
A1B40 H11 H11 H 0 1 N N N N N N 10.693 13.953 21.488 2.171  -2.517 -1.403 H11 A1B40 31 
A1B40 H16 H12 H 0 1 N N N N N N 8.420  17.145 20.460 2.747  -2.020 1.196  H16 A1B40 32 
A1B40 H17 H13 H 0 1 N N N N N N 8.280  15.556 19.635 2.167  -0.425 1.766  H17 A1B40 33 
A1B40 H2  H14 H 0 1 N N N N N N 9.810  9.791  21.782 -3.219 3.240  0.720  H2  A1B40 34 
A1B40 H1  H15 H 0 1 N N N N N N 9.397  9.810  23.531 -2.470 4.135  -0.625 H1  A1B40 35 
A1B40 H3  H16 H 0 1 N N N N N N 8.092  9.706  22.301 -3.909 3.128  -0.917 H3  A1B40 36 
A1B40 H5  H17 H 0 1 N N N N N N 5.291  10.923 25.589 -5.930 -0.278 1.136  H5  A1B40 37 
A1B40 H4  H18 H 0 1 N N N N N N 7.035  10.285 23.966 -4.561 1.638  0.423  H4  A1B40 38 
# 
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 
A1B40 C   S   SING N N 1  
A1B40 S   C1  SING N N 2  
A1B40 C1  C2  DOUB Y N 3  
A1B40 C2  C3  SING Y N 4  
A1B40 C3  C4  DOUB Y N 5  
A1B40 C4  C5  SING Y N 6  
A1B40 C5  C6  DOUB Y N 7  
A1B40 C1  C6  SING Y N 8  
A1B40 C6  C7  SING N N 9  
A1B40 C7  C8  SING N N 10 
A1B40 O   C8  DOUB N N 11 
A1B40 C8  N   SING N N 12 
A1B40 N   C9  SING N N 13 
A1B40 C9  C10 SING N N 14 
A1B40 C10 C11 SING N N 15 
A1B40 C11 C12 SING N N 16 
A1B40 C10 C12 SING N N 17 
A1B40 C12 C13 SING N N 18 
A1B40 N1  C13 SING N N 19 
A1B40 C13 O1  DOUB N N 20 
A1B40 C14 C12 SING N N 21 
A1B40 N   C14 SING N N 22 
A1B40 N1  H15 SING N N 23 
A1B40 N1  H14 SING N N 24 
A1B40 C4  H6  SING N N 25 
A1B40 C5  H7  SING N N 26 
A1B40 C7  H8  SING N N 27 
A1B40 C7  H9  SING N N 28 
A1B40 C10 H   SING N N 29 
A1B40 C11 H12 SING N N 30 
A1B40 C11 H13 SING N N 31 
A1B40 C9  H10 SING N N 32 
A1B40 C9  H11 SING N N 33 
A1B40 C14 H16 SING N N 34 
A1B40 C14 H17 SING N N 35 
A1B40 C   H2  SING N N 36 
A1B40 C   H1  SING N N 37 
A1B40 C   H3  SING N N 38 
A1B40 C3  H5  SING N N 39 
A1B40 C2  H4  SING N N 40 
# 
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 
A1B40 SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CC2CC2(C1)C(N)=O"                                                                                             
A1B40 InChI            InChI                1.06    "InChI=1S/C15H18N2O2S/c1-20-12-5-3-2-4-10(12)6-13(18)17-8-11-7-15(11,9-17)14(16)19/h2-5,11H,6-9H2,1H3,(H2,16,19)/t11-,15-/m0/s1" 
A1B40 InChIKey         InChI                1.06    AOZJVCFGWITQNR-NHYWBVRUSA-N                                                                                                      
A1B40 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[C@@H]3C[C@@]3(C2)C(N)=O"                                                                                    
A1B40 SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[CH]3C[C]3(C2)C(N)=O"                                                                                        
A1B40 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2C[C@@H]3C[C@@]3(C2)C(=O)N"                                                                                    
A1B40 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC3CC3(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 
A1B40 "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,5R)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[3.1.0]hexane-1-carboxamide"         
A1B40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},5~{R})-3-[2-(2-methylsulfanylphenyl)ethanoyl]-3-azabicyclo[3.1.0]hexane-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 
A1B40 "Create component" 2025-03-24 RCSB 
A1B40 "Initial release"  2025-04-02 RCSB 
# 
