data_A1B28
# 
_chem_comp.id                                    A1B28 
_chem_comp.name                                  "(1S,6S,7S)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[4.1.0]heptane-7-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                     2025-03-21 
_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                     A1B28 
_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        7I4S 
_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 
A1B28 N1  N1  N 0 1 N N N N N N 11.622 13.616 17.496 4.478  2.324  1.105  N1  A1B28 1  
A1B28 C4  C1  C 0 1 Y N N N N N 7.002  10.395 26.615 -4.874 -1.248 0.662  C4  A1B28 2  
A1B28 C5  C2  C 0 1 Y N N N N N 7.454  11.497 25.916 -3.647 -1.668 0.179  C5  A1B28 3  
A1B28 C6  C3  C 0 1 Y N N N N N 8.319  11.358 24.832 -2.719 -0.741 -0.252 C6  A1B28 4  
A1B28 C7  C4  C 0 1 N N N N N N 8.602  12.583 23.995 -1.384 -1.200 -0.778 C7  A1B28 5  
A1B28 C8  C5  C 0 1 N N N N N N 10.057 13.004 24.073 -0.367 -1.166 0.334  C8  A1B28 6  
A1B28 C10 C6  C 0 1 N N N N N N 12.482 14.735 22.143 2.423  -1.152 -1.808 C10 A1B28 7  
A1B28 C13 C7  C 0 1 N N N N N N 10.025 13.125 21.600 1.867  -1.494 1.187  C13 A1B28 8  
A1B28 C15 C8  C 0 1 N N N N N N 11.284 14.516 18.397 4.570  1.199  0.368  C15 A1B28 9  
A1B28 O1  O1  O 0 1 N N N N N N 10.809 15.622 18.108 5.648  0.837  -0.054 O1  A1B28 10 
A1B28 C14 C9  C 0 1 N N S N N N 11.486 14.099 19.834 3.334  0.391  0.068  C14 A1B28 11 
A1B28 C11 C10 C 0 1 N N R N N N 11.577 15.103 20.964 3.505  -0.886 -0.773 C11 A1B28 12 
A1B28 C9  C11 C 0 1 N N N N N N 12.160 13.391 22.806 1.271  -1.965 -1.245 C9  A1B28 13 
A1B28 C12 C12 C 0 1 N N S N N N 10.314 14.362 20.756 3.215  -0.980 0.716  C12 A1B28 14 
A1B28 N   N2  N 0 1 N N N N N N 10.708 13.178 22.899 0.906  -1.537 0.094  N   A1B28 15 
A1B28 O   O2  O 0 1 N N N N N N 10.611 13.144 25.155 -0.695 -0.805 1.444  O   A1B28 16 
A1B28 C1  C13 C 0 1 Y N N N N N 8.769  10.070 24.499 -3.019 0.615  -0.201 C1  A1B28 17 
A1B28 S   S1  S 0 1 N N N N N N 9.965  9.880  23.205 -1.835 1.802  -0.744 S   A1B28 18 
A1B28 C   C14 C 0 1 N N N N N N 10.229 8.109  23.095 -2.685 3.381  -0.472 C   A1B28 19 
A1B28 C3  C15 C 0 1 Y N N N N N 7.411  9.135  26.252 -5.177 0.100  0.709  C3  A1B28 20 
A1B28 C2  C16 C 0 1 Y N N N N N 8.295  8.964  25.199 -4.252 1.033  0.284  C2  A1B28 21 
A1B28 H19 H1  H 0 1 N N N N N N 11.499 13.812 16.523 5.274  2.843  1.298  H19 A1B28 22 
A1B28 H18 H2  H 0 1 N N N N N N 12.002 12.737 17.785 3.615  2.615  1.439  H18 A1B28 23 
A1B28 H8  H3  H 0 1 N N N N N N 6.326  10.524 27.448 -5.598 -1.975 0.999  H8  A1B28 24 
A1B28 H9  H4  H 0 1 N N N N N N 7.132  12.484 26.215 -3.415 -2.722 0.140  H9  A1B28 25 
A1B28 H11 H5  H 0 1 N N N N N N 8.353  12.362 22.947 -1.473 -2.217 -1.158 H11 A1B28 26 
A1B28 H10 H6  H 0 1 N N N N N N 7.973  13.411 24.354 -1.064 -0.538 -1.583 H10 A1B28 27 
A1B28 H14 H7  H 0 1 N N N N N N 12.389 15.523 22.905 2.038  -0.199 -2.170 H14 A1B28 28 
A1B28 H15 H8  H 0 1 N N N N N N 13.519 14.697 21.779 2.861  -1.696 -2.644 H15 A1B28 29 
A1B28 H16 H9  H 0 1 N N N N N N 8.941  13.056 21.771 1.990  -2.498 1.594  H16 A1B28 30 
A1B28 H17 H10 H 0 1 N N N N N N 10.368 12.234 21.054 1.487  -0.836 1.969  H17 A1B28 31 
A1B28 H2  H11 H 0 1 N N N N N N 12.018 13.149 19.991 2.418  0.966  -0.070 H2  A1B28 32 
A1B28 H   H12 H 0 1 N N N N N N 11.583 16.163 20.669 4.521  -1.116 -1.094 H   A1B28 33 
A1B28 H12 H13 H 0 1 N N N N N N 12.590 13.378 23.818 0.407  -1.855 -1.900 H12 A1B28 34 
A1B28 H13 H14 H 0 1 N N N N N N 12.604 12.581 22.209 1.560  -3.015 -1.214 H13 A1B28 35 
A1B28 H1  H15 H 0 1 N N N N N N 9.452  14.906 20.342 4.056  -1.270 1.345  H1  A1B28 36 
A1B28 H4  H16 H 0 1 N N N N N N 10.966 7.896  22.307 -2.928 3.485  0.586  H4  A1B28 37 
A1B28 H3  H17 H 0 1 N N N N N N 10.604 7.734  24.059 -2.036 4.201  -0.778 H3  A1B28 38 
A1B28 H5  H18 H 0 1 N N N N N N 9.279  7.611  22.852 -3.603 3.405  -1.059 H5  A1B28 39 
A1B28 H7  H19 H 0 1 N N N N N N 7.042  8.274  26.790 -6.136 0.425  1.087  H7  A1B28 40 
A1B28 H6  H20 H 0 1 N N N N N N 8.617  7.971  24.921 -4.487 2.086  0.326  H6  A1B28 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 
A1B28 C   S   SING N N 1  
A1B28 S   C1  SING N N 2  
A1B28 C1  C2  DOUB Y N 3  
A1B28 C2  C3  SING Y N 4  
A1B28 C3  C4  DOUB Y N 5  
A1B28 C4  C5  SING Y N 6  
A1B28 C5  C6  DOUB Y N 7  
A1B28 C1  C6  SING Y N 8  
A1B28 C6  C7  SING N N 9  
A1B28 C7  C8  SING N N 10 
A1B28 O   C8  DOUB N N 11 
A1B28 C8  N   SING N N 12 
A1B28 N   C9  SING N N 13 
A1B28 C9  C10 SING N N 14 
A1B28 C10 C11 SING N N 15 
A1B28 C11 C12 SING N N 16 
A1B28 C13 C12 SING N N 17 
A1B28 N   C13 SING N N 18 
A1B28 C12 C14 SING N N 19 
A1B28 C11 C14 SING N N 20 
A1B28 C14 C15 SING N N 21 
A1B28 N1  C15 SING N N 22 
A1B28 C15 O1  DOUB N N 23 
A1B28 N1  H19 SING N N 24 
A1B28 N1  H18 SING N N 25 
A1B28 C4  H8  SING N N 26 
A1B28 C5  H9  SING N N 27 
A1B28 C7  H11 SING N N 28 
A1B28 C7  H10 SING N N 29 
A1B28 C10 H14 SING N N 30 
A1B28 C10 H15 SING N N 31 
A1B28 C13 H16 SING N N 32 
A1B28 C13 H17 SING N N 33 
A1B28 C14 H2  SING N N 34 
A1B28 C11 H   SING N N 35 
A1B28 C9  H12 SING N N 36 
A1B28 C9  H13 SING N N 37 
A1B28 C12 H1  SING N N 38 
A1B28 C   H4  SING N N 39 
A1B28 C   H3  SING N N 40 
A1B28 C   H5  SING N N 41 
A1B28 C3  H7  SING N N 42 
A1B28 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 
A1B28 SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CCC2C(C2C1)C(N)=O"                                                                                                         
A1B28 InChI            InChI                1.06    "InChI=1S/C16H20N2O2S/c1-21-13-5-3-2-4-10(13)8-14(19)18-7-6-11-12(9-18)15(11)16(17)20/h2-5,11-12,15H,6-9H2,1H3,(H2,17,20)/t11-,12+,15+/m1/s1" 
A1B28 InChIKey         InChI                1.06    UZZFRRNYJXSFIQ-XUJVJEKNSA-N                                                                                                                   
A1B28 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CC[C@@H]3[C@H](C2)[C@H]3C(N)=O"                                                                                            
A1B28 SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CC[CH]3[CH](C2)[CH]3C(N)=O"                                                                                                
A1B28 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC[C@@H]3[C@H](C2)[C@H]3C(=O)N"                                                                                            
A1B28 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC3C(C2)C3C(=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 
A1B28 "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,6S,7S)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[4.1.0]heptane-7-carboxamide"            
A1B28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},6~{R},7~{S})-3-[2-(2-methylsulfanylphenyl)ethanoyl]-3-azabicyclo[4.1.0]heptane-7-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 
A1B28 "Create component" 2025-03-21 RCSB 
A1B28 "Initial release"  2025-04-02 RCSB 
# 
