data_A1B6A
# 
_chem_comp.id                                    A1B6A 
_chem_comp.name                                  "2-[(1s,4s)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[2.1.1]hexan-1-yl]acetamide" 
_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                     A1B6A 
_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        7I7N 
_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 
A1B6A N1  N1  N 0 1 N N N N N N 24.364 13.669 14.936 2.017  2.920  -1.820 N1  A1B6A 1  
A1B6A C4  C1  C 0 1 Y N N N N N 28.120 11.112 6.614  -3.451 2.010  1.337  C4  A1B6A 2  
A1B6A C5  C2  C 0 1 Y N N N N N 27.267 12.111 7.052  -2.277 1.354  1.662  C5  A1B6A 3  
A1B6A C6  C3  C 0 1 Y N N N N N 26.207 11.820 7.913  -1.941 0.180  1.018  C6  A1B6A 4  
A1B6A C7  C4  C 0 1 N N N N N N 25.263 12.935 8.296  -0.662 -0.534 1.372  C7  A1B6A 5  
A1B6A C8  C5  C 0 1 N N N N N N 25.387 13.311 9.762  0.427  -0.120 0.416  C8  A1B6A 6  
A1B6A C10 C6  C 0 1 N N N N N N 22.265 14.601 10.929 3.678  -1.717 1.049  C10 A1B6A 7  
A1B6A C13 C7  C 0 1 N N N N N N 25.254 14.155 12.735 2.788  0.601  -1.438 C13 A1B6A 8  
A1B6A C15 C8  C 0 1 N N N N N N 22.673 13.656 12.084 3.473  -1.801 -0.492 C15 A1B6A 9  
A1B6A O1  O1  O 0 1 N N N N N N 25.019 15.777 14.479 1.917  2.042  0.215  O1  A1B6A 10 
A1B6A C14 C9  C 0 1 N N N N N N 24.854 14.606 14.124 2.209  1.905  -0.954 C14 A1B6A 11 
A1B6A C12 C10 C 0 1 N N N N N N 24.076 14.254 11.754 2.902  -0.373 -0.264 C12 A1B6A 12 
A1B6A C11 C11 C 0 1 N N N N N N 23.343 15.587 11.449 4.131  -0.277 0.678  C11 A1B6A 13 
A1B6A C9  C12 C 0 1 N N N N N N 22.969 13.945 9.732  2.193  -1.624 1.543  C9  A1B6A 14 
A1B6A N   N2  N 0 1 N N N N N N 24.269 13.768 10.367 1.666  -0.635 0.541  N   A1B6A 15 
A1B6A O   O2  O 0 1 N N N N N N 26.461 13.214 10.340 0.187  0.677  -0.467 O   A1B6A 16 
A1B6A C1  C13 C 0 1 Y N N N N N 26.043 10.496 8.345  -2.783 -0.343 0.044  C1  A1B6A 17 
A1B6A S   S1  S 0 1 N N N N N N 24.723 10.100 9.456  -2.354 -1.837 -0.785 S   A1B6A 18 
A1B6A C   C14 C 0 1 N N N N N N 24.726 8.319  9.519  -3.737 -2.079 -1.933 C   A1B6A 19 
A1B6A C3  C15 C 0 1 Y N N N N N 27.939 9.814  7.033  -4.294 1.490  0.372  C3  A1B6A 20 
A1B6A C2  C16 C 0 1 Y N N N N N 26.906 9.497  7.905  -3.961 0.319  -0.279 C2  A1B6A 21 
A1B6A H16 H1  H 0 1 N N N N N N 24.113 13.903 15.875 2.250  2.810  -2.755 H16 A1B6A 22 
A1B6A H17 H2  H 0 1 N N N N N N 24.247 12.732 14.606 1.640  3.758  -1.509 H17 A1B6A 23 
A1B6A H6  H3  H 0 1 N N N N N N 28.930 11.352 5.941  -3.712 2.929  1.842  H6  A1B6A 24 
A1B6A H7  H4  H 0 1 N N N N N N 27.424 13.128 6.724  -1.623 1.761  2.419  H7  A1B6A 25 
A1B6A H8  H5  H 0 1 N N N N N N 25.491 13.819 7.683  -0.370 -0.274 2.389  H8  A1B6A 26 
A1B6A H9  H6  H 0 1 N N N N N N 24.231 12.609 8.100  -0.816 -1.611 1.303  H9  A1B6A 27 
A1B6A H   H7  H 0 1 N N N N N N 21.220 14.934 10.838 4.364  -2.390 1.564  H   A1B6A 28 
A1B6A H15 H8  H 0 1 N N N N N N 25.594 13.110 12.782 2.136  0.176  -2.202 H15 A1B6A 29 
A1B6A H14 H9  H 0 1 N N N N N N 26.075 14.792 12.374 3.777  0.777  -1.862 H14 A1B6A 30 
A1B6A H19 H10 H 0 1 N N N N N N 22.550 12.580 11.893 4.396  -1.832 -1.070 H19 A1B6A 31 
A1B6A H18 H11 H 0 1 N N N N N N 22.265 13.902 13.076 2.735  -2.538 -0.811 H18 A1B6A 32 
A1B6A H12 H12 H 0 1 N N N N N N 23.812 16.232 10.691 4.028  0.451  1.482  H12 A1B6A 33 
A1B6A H13 H13 H 0 1 N N N N N N 23.061 16.193 12.323 5.091  -0.224 0.164  H13 A1B6A 34 
A1B6A H10 H14 H 0 1 N N N N N N 23.015 14.608 8.856  1.682  -2.583 1.452  H10 A1B6A 35 
A1B6A H11 H15 H 0 1 N N N N N N 22.507 12.989 9.444  2.134  -1.240 2.561  H11 A1B6A 36 
A1B6A H2  H16 H 0 1 N N N N N N 23.929 7.974  10.194 -3.577 -2.990 -2.509 H2  A1B6A 37 
A1B6A H3  H17 H 0 1 N N N N N N 24.552 7.916  8.510  -4.667 -2.164 -1.369 H3  A1B6A 38 
A1B6A H1  H18 H 0 1 N N N N N N 25.699 7.967  9.891  -3.800 -1.227 -2.611 H1  A1B6A 39 
A1B6A H5  H19 H 0 1 N N N N N N 28.603 9.038  6.682  -5.210 2.006  0.122  H5  A1B6A 40 
A1B6A H4  H20 H 0 1 N N N N N N 26.773 8.479  8.240  -4.618 -0.084 -1.036 H4  A1B6A 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 
A1B6A C   S   SING N N 1  
A1B6A S   C1  SING N N 2  
A1B6A C1  C2  DOUB Y N 3  
A1B6A C2  C3  SING Y N 4  
A1B6A C3  C4  DOUB Y N 5  
A1B6A C4  C5  SING Y N 6  
A1B6A C5  C6  DOUB Y N 7  
A1B6A C1  C6  SING Y N 8  
A1B6A C6  C7  SING N N 9  
A1B6A C7  C8  SING N N 10 
A1B6A O   C8  DOUB N N 11 
A1B6A C8  N   SING N N 12 
A1B6A N   C9  SING N N 13 
A1B6A C9  C10 SING N N 14 
A1B6A C10 C11 SING N N 15 
A1B6A C11 C12 SING N N 16 
A1B6A N   C12 SING N N 17 
A1B6A C12 C13 SING N N 18 
A1B6A C13 C14 SING N N 19 
A1B6A N1  C14 SING N N 20 
A1B6A C14 O1  DOUB N N 21 
A1B6A C15 C12 SING N N 22 
A1B6A C10 C15 SING N N 23 
A1B6A N1  H16 SING N N 24 
A1B6A N1  H17 SING N N 25 
A1B6A C4  H6  SING N N 26 
A1B6A C5  H7  SING N N 27 
A1B6A C7  H8  SING N N 28 
A1B6A C7  H9  SING N N 29 
A1B6A C10 H   SING N N 30 
A1B6A C13 H15 SING N N 31 
A1B6A C13 H14 SING N N 32 
A1B6A C15 H19 SING N N 33 
A1B6A C15 H18 SING N N 34 
A1B6A C11 H12 SING N N 35 
A1B6A C11 H13 SING N N 36 
A1B6A C9  H10 SING N N 37 
A1B6A C9  H11 SING N N 38 
A1B6A C   H2  SING N N 39 
A1B6A C   H3  SING N N 40 
A1B6A C   H1  SING N N 41 
A1B6A C3  H5  SING N N 42 
A1B6A 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 
A1B6A SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CC2CC1(CC(N)=O)C2"                                                                                          
A1B6A InChI            InChI                1.06    "InChI=1S/C16H20N2O2S/c1-21-13-5-3-2-4-12(13)6-15(20)18-10-11-7-16(18,8-11)9-14(17)19/h2-5,11H,6-10H2,1H3,(H2,17,19)/t11-,16+" 
A1B6A InChIKey         InChI                1.06    MXYVXUBBWVDIAO-AITUWYQGSA-N                                                                                                    
A1B6A SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CC3CC2(C3)CC(N)=O"                                                                                          
A1B6A SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CC3CC2(C3)CC(N)=O"                                                                                          
A1B6A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC3CC2(C3)CC(=O)N"                                                                                          
A1B6A SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC3CC2(C3)CC(=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 
A1B6A "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(1s,4s)-2-{[2-(methylsulfanyl)phenyl]acetyl}-2-azabicyclo[2.1.1]hexan-1-yl]acetamide" 
A1B6A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[2-[2-(2-methylsulfanylphenyl)ethanoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethanamide"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B6A "Create component" 2025-03-24 RCSB 
A1B6A "Initial release"  2025-04-02 RCSB 
# 
