data_A1B5Y
# 
_chem_comp.id                                    A1B5Y 
_chem_comp.name                                  "(1S,4S,6R)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[4.1.0]heptane-4-carboxamide" 
_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                     2025-03-24 
_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                        304.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5Y 
_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        7I78 
_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 
A1B5Y N1  N1  N 0 1 N N N N N N 11.088 13.765 17.739 -3.685 2.553  -1.265 N1  A1B5Y 1  
A1B5Y C4  C1  C 0 1 Y N N N N N 6.572  10.420 26.162 3.985  1.869  1.604  C4  A1B5Y 2  
A1B5Y C5  C2  C 0 1 Y N N N N N 7.222  11.533 25.659 2.641  1.800  1.280  C5  A1B5Y 3  
A1B5Y C6  C3  C 0 1 Y N N N N N 8.411  11.407 24.948 2.211  0.933  0.296  C6  A1B5Y 4  
A1B5Y C7  C4  C 0 1 N N N N N N 9.064  12.625 24.337 0.747  0.858  -0.056 C7  A1B5Y 5  
A1B5Y C8  C5  C 0 1 N N N N N N 9.090  12.525 22.823 0.103  -0.266 0.714  C8  A1B5Y 6  
A1B5Y C10 C6  C 0 1 N N S N N N 11.308 13.920 20.136 -3.382 0.578  0.193  C10 A1B5Y 7  
A1B5Y C13 C7  C 0 1 N N S N N N 12.471 14.137 22.290 -3.347 -1.671 1.348  C13 A1B5Y 8  
A1B5Y C15 C8  C 0 1 N N R N N N 11.485 13.140 22.803 -1.824 -1.614 1.309  C15 A1B5Y 9  
A1B5Y O1  O1  O 0 1 N N N N N N 10.617 15.726 18.716 -5.204 0.936  -1.264 O1  A1B5Y 10 
A1B5Y C11 C9  C 0 1 N N N N N N 10.973 14.550 18.795 -4.156 1.367  -0.831 C11 A1B5Y 11 
A1B5Y C9  C10 C 0 1 N N N N N N 9.988  13.504 20.790 -1.998 0.294  -0.356 C9  A1B5Y 12 
A1B5Y C12 C11 C 0 1 N N N N N N 12.049 14.906 21.043 -4.158 -0.678 0.527  C12 A1B5Y 13 
A1B5Y C14 C12 C 0 1 N N N N N N 11.790 14.365 23.604 -2.551 -2.722 0.560  C14 A1B5Y 14 
A1B5Y N   N2  N 0 1 N N N N N N 10.158 13.021 22.163 -1.211 -0.523 0.558  N   A1B5Y 15 
A1B5Y O   O2  O 0 1 N N N N N N 8.173  12.001 22.223 0.766  -0.940 1.472  O   A1B5Y 16 
A1B5Y C1  C13 C 0 1 Y N N N N N 8.937  10.126 24.764 3.128  0.130  -0.371 C1  A1B5Y 17 
A1B5Y S   S1  S 0 1 N N N N N N 10.412 9.999  23.809 2.582  -0.983 -1.623 S   A1B5Y 18 
A1B5Y C   C14 C 0 1 N N N N N N 10.135 8.515  22.923 4.121  -1.780 -2.160 C   A1B5Y 19 
A1B5Y C3  C15 C 0 1 Y N N N N N 7.099  9.165  25.971 4.901  1.076  0.939  C3  A1B5Y 20 
A1B5Y C2  C16 C 0 1 Y N N N N N 8.283  9.008  25.276 4.477  0.202  -0.043 C2  A1B5Y 21 
A1B5Y H15 H1  H 0 1 N N N N N N 10.882 14.120 16.827 -2.847 2.898  -0.919 H15 A1B5Y 22 
A1B5Y H14 H2  H 0 1 N N N N N N 11.381 12.815 17.851 -4.182 3.059  -1.927 H14 A1B5Y 23 
A1B5Y H8  H3  H 0 1 N N N N N N 5.647  10.538 26.707 4.319  2.548  2.374  H8  A1B5Y 24 
A1B5Y H9  H4  H 0 1 N N N N N N 6.800  12.514 25.821 1.929  2.424  1.799  H9  A1B5Y 25 
A1B5Y H11 H5  H 0 1 N N N N N N 8.497  13.522 24.629 0.263  1.800  0.203  H11 A1B5Y 26 
A1B5Y H10 H6  H 0 1 N N N N N N 10.096 12.706 24.710 0.639  0.675  -1.125 H10 A1B5Y 27 
A1B5Y H   H7  H 0 1 N N N N N N 11.933 13.029 19.978 -3.283 1.179  1.096  H   A1B5Y 28 
A1B5Y H1  H8  H 0 1 N N N N N N 13.530 13.844 22.335 -3.806 -1.989 2.284  H1  A1B5Y 29 
A1B5Y H2  H9  H 0 1 N N N N N N 11.915 12.204 23.188 -1.297 -1.897 2.219  H2  A1B5Y 30 
A1B5Y H13 H10 H 0 1 N N N N N N 9.537  12.701 20.189 -2.094 -0.230 -1.308 H13 A1B5Y 31 
A1B5Y H12 H11 H 0 1 N N N N N N 9.315  14.374 20.805 -1.480 1.239  -0.522 H12 A1B5Y 32 
A1B5Y H17 H12 H 0 1 N N N N N N 12.935 15.302 20.526 -5.049 -0.401 1.090  H17 A1B5Y 33 
A1B5Y H16 H13 H 0 1 N N N N N N 11.384 15.738 21.319 -4.466 -1.158 -0.401 H16 A1B5Y 34 
A1B5Y H18 H14 H 0 1 N N N N N N 12.360 14.282 24.541 -2.498 -3.728 0.974  H18 A1B5Y 35 
A1B5Y H19 H15 H 0 1 N N N N N N 11.036 15.160 23.703 -2.578 -2.662 -0.528 H19 A1B5Y 36 
A1B5Y H4  H16 H 0 1 N N N N N N 10.998 8.310  22.272 4.808  -1.025 -2.541 H4  A1B5Y 37 
A1B5Y H3  H17 H 0 1 N N N N N N 10.005 7.684  23.632 4.578  -2.293 -1.314 H3  A1B5Y 38 
A1B5Y H5  H18 H 0 1 N N N N N N 9.228  8.619  22.309 3.901  -2.502 -2.947 H5  A1B5Y 39 
A1B5Y H7  H19 H 0 1 N N N N N N 6.587  8.300  26.365 5.949  1.133  1.194  H7  A1B5Y 40 
A1B5Y H6  H20 H 0 1 N N N N N N 8.700  8.022  25.130 5.193  -0.421 -0.559 H6  A1B5Y 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 
A1B5Y C   S   SING N N 1  
A1B5Y S   C1  SING N N 2  
A1B5Y C1  C2  DOUB Y N 3  
A1B5Y C2  C3  SING Y N 4  
A1B5Y C3  C4  DOUB Y N 5  
A1B5Y C4  C5  SING Y N 6  
A1B5Y C5  C6  DOUB Y N 7  
A1B5Y C1  C6  SING Y N 8  
A1B5Y C6  C7  SING N N 9  
A1B5Y C7  C8  SING N N 10 
A1B5Y O   C8  DOUB N N 11 
A1B5Y C8  N   SING N N 12 
A1B5Y N   C9  SING N N 13 
A1B5Y C9  C10 SING N N 14 
A1B5Y C10 C11 SING N N 15 
A1B5Y N1  C11 SING N N 16 
A1B5Y C11 O1  DOUB N N 17 
A1B5Y C12 C10 SING N N 18 
A1B5Y C13 C12 SING N N 19 
A1B5Y C13 C14 SING N N 20 
A1B5Y C14 C15 SING N N 21 
A1B5Y C15 C13 SING N N 22 
A1B5Y N   C15 SING N N 23 
A1B5Y N1  H15 SING N N 24 
A1B5Y N1  H14 SING N N 25 
A1B5Y C4  H8  SING N N 26 
A1B5Y C5  H9  SING N N 27 
A1B5Y C7  H11 SING N N 28 
A1B5Y C7  H10 SING N N 29 
A1B5Y C10 H   SING N N 30 
A1B5Y C13 H1  SING N N 31 
A1B5Y C15 H2  SING N N 32 
A1B5Y C9  H13 SING N N 33 
A1B5Y C9  H12 SING N N 34 
A1B5Y C12 H17 SING N N 35 
A1B5Y C12 H16 SING N N 36 
A1B5Y C14 H18 SING N N 37 
A1B5Y C14 H19 SING N N 38 
A1B5Y C   H4  SING N N 39 
A1B5Y C   H3  SING N N 40 
A1B5Y C   H5  SING N N 41 
A1B5Y C3  H7  SING N N 42 
A1B5Y C2  H6  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 
A1B5Y SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CC(CC2CC21)C(N)=O"                                                                                                      
A1B5Y InChI            InChI                1.06    "InChI=1S/C16H20N2O2S/c1-21-14-5-3-2-4-10(14)8-15(19)18-9-12(16(17)20)6-11-7-13(11)18/h2-5,11-13H,6-9H2,1H3,(H2,17,20)/t11?,12-,13+/m0/s1" 
A1B5Y InChIKey         InChI                1.06    POUPHNLBVXGGPW-LWNNLKQOSA-N                                                                                                                
A1B5Y SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[C@H](C[C@H]3C[C@@H]23)C(N)=O"                                                                                         
A1B5Y SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[CH](C[CH]3C[CH]23)C(N)=O"                                                                                             
A1B5Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2C[C@H](C[C@@H]3[C@H]2C3)C(=O)N"                                                                                         
A1B5Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC(CC3C2C3)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 
A1B5Y "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,4S,6R)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[4.1.0]heptane-4-carboxamide"            
A1B5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},4~{S},6~{S})-2-[2-(2-methylsulfanylphenyl)ethanoyl]-2-azabicyclo[4.1.0]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 
A1B5Y "Create component" 2025-03-24 RCSB 
A1B5Y "Initial release"  2025-04-02 RCSB 
# 
