data_A1B26
# 
_chem_comp.id                                    A1B26 
_chem_comp.name                                  "1-[(2R)-2-(1H-imidazol-5-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N3 O 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                        301.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B26 
_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        7I4Q 
_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 
A1B26 N1  N1  N 0 1 Y N N N N N 8.551  18.397 18.962 -3.750 -2.419 0.042  N1  A1B26 1  
A1B26 C4  C1  C 0 1 Y N N N N N 5.656  12.783 25.381 3.197  -2.574 1.020  C4  A1B26 2  
A1B26 C5  C2  C 0 1 Y N N N N N 6.545  13.781 25.054 2.145  -1.759 1.399  C5  A1B26 3  
A1B26 C6  C3  C 0 1 Y N N N N N 7.727  13.501 24.368 2.035  -0.484 0.879  C6  A1B26 4  
A1B26 C7  C4  C 0 1 N N N N N N 8.791  14.582 24.236 0.889  0.403  1.292  C7  A1B26 5  
A1B26 C8  C5  C 0 1 N N N N N N 9.055  14.917 22.782 -0.226 0.285  0.285  C8  A1B26 6  
A1B26 C10 C6  C 0 1 N N N N N N 12.354 16.288 21.715 -2.707 2.895  1.007  C10 A1B26 7  
A1B26 C13 C7  C 0 1 Y N N N N N 9.478  16.873 20.311 -3.101 -0.417 -0.510 C13 A1B26 8  
A1B26 C15 C8  C 0 1 Y N N N N N 8.713  18.918 20.169 -4.056 -2.256 -1.217 C15 A1B26 9  
A1B26 O   O1  O 0 1 N N N N N N 8.210  14.619 22.002 -0.101 -0.448 -0.674 O   A1B26 10 
A1B26 C3  C9  C 0 1 Y N N N N N 5.917  11.479 25.038 4.146  -2.113 0.126  C3  A1B26 11 
A1B26 C2  C10 C 0 1 Y N N N N N 7.044  11.167 24.297 4.045  -0.837 -0.393 C2  A1B26 12 
A1B26 C1  C11 C 0 1 Y N N N N N 7.943  12.180 23.950 2.984  -0.020 -0.025 C1  A1B26 13 
A1B26 S   S1  S 0 1 N N N N N N 9.330  11.837 22.912 2.852  1.608  -0.685 S   A1B26 14 
A1B26 C   C12 C 0 1 N N N N N N 9.123  10.046 22.455 4.306  1.730  -1.763 C   A1B26 15 
A1B26 N   N2  N 0 1 N N N N N N 10.199 15.480 22.300 -1.360 0.993  0.449  N   A1B26 16 
A1B26 C12 C13 C 0 1 N N R N N N 10.172 15.643 20.847 -2.522 0.972  -0.453 C12 A1B26 17 
A1B26 C11 C14 C 0 1 N N N N N N 11.663 15.717 20.469 -3.565 1.953  0.122  C11 A1B26 18 
A1B26 C9  C15 C 0 1 N N N N N N 11.422 16.042 22.892 -1.643 1.916  1.563  C9  A1B26 19 
A1B26 N2  N3  N 0 1 Y N N N N N 9.251  18.029 21.009 -3.668 -1.021 -1.600 N2  A1B26 20 
A1B26 C14 C16 C 0 1 Y N N N N N 9.037  17.120 19.041 -3.162 -1.304 0.502  C14 A1B26 21 
A1B26 H7  H2  H 0 1 N N N N N N 4.747  13.027 25.911 3.280  -3.570 1.428  H7  A1B26 22 
A1B26 H8  H3  H 0 1 N N N N N N 6.324  14.800 25.334 1.408  -2.120 2.101  H8  A1B26 23 
A1B26 H9  H4  H 0 1 N N N N N N 8.448  15.488 24.756 0.526  0.095  2.273  H9  A1B26 24 
A1B26 H10 H5  H 0 1 N N N N N N 9.724  14.225 24.697 1.229  1.437  1.339  H10 A1B26 25 
A1B26 H13 H6  H 0 1 N N N N N N 12.528 17.367 21.590 -2.241 3.678  0.407  H13 A1B26 26 
A1B26 H14 H7  H 0 1 N N N N N N 13.315 15.779 21.881 -3.302 3.325  1.812  H14 A1B26 27 
A1B26 H18 H8  H 0 1 N N N N N N 8.445  19.929 20.439 -4.539 -2.988 -1.847 H18 A1B26 28 
A1B26 H6  H9  H 0 1 N N N N N N 5.241  10.695 25.347 4.966  -2.752 -0.167 H6  A1B26 29 
A1B26 H5  H10 H 0 1 N N N N N N 7.227  10.148 23.989 4.787  -0.478 -1.092 H5  A1B26 30 
A1B26 H3  H11 H 0 1 N N N N N N 9.951  9.736  21.800 4.252  0.961  -2.533 H3  A1B26 31 
A1B26 H2  H12 H 0 1 N N N N N N 9.128  9.432  23.368 4.328  2.713  -2.233 H2  A1B26 32 
A1B26 H4  H13 H 0 1 N N N N N N 8.168  9.911  21.927 5.210  1.590  -1.171 H4  A1B26 33 
A1B26 H   H14 H 0 1 N N N N N N 9.733  14.749 20.380 -2.221 1.290  -1.451 H   A1B26 34 
A1B26 H15 H15 H 0 1 N N N N N N 11.811 16.381 19.605 -4.302 1.423  0.725  H15 A1B26 35 
A1B26 H16 H16 H 0 1 N N N N N N 12.053 14.716 20.234 -4.051 2.512  -0.678 H16 A1B26 36 
A1B26 H11 H17 H 0 1 N N N N N N 11.201 16.985 23.413 -0.740 2.457  1.847  H11 A1B26 37 
A1B26 H12 H18 H 0 1 N N N N N N 11.872 15.329 23.599 -2.042 1.368  2.417  H12 A1B26 38 
A1B26 H1  H19 H 0 1 N N N N N N 9.452  18.181 21.977 -3.772 -0.633 -2.483 H1  A1B26 39 
A1B26 H17 H20 H 0 1 N N N N N N 9.067  16.414 18.224 -2.800 -1.146 1.507  H17 A1B26 40 
# 
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 
A1B26 C   S   SING N N 1  
A1B26 S   C1  SING N N 2  
A1B26 C1  C2  DOUB Y N 3  
A1B26 C2  C3  SING Y N 4  
A1B26 C3  C4  DOUB Y N 5  
A1B26 C4  C5  SING Y N 6  
A1B26 C5  C6  DOUB Y N 7  
A1B26 C1  C6  SING Y N 8  
A1B26 C6  C7  SING N N 9  
A1B26 C7  C8  SING N N 10 
A1B26 C8  O   DOUB N N 11 
A1B26 N   C8  SING N N 12 
A1B26 N   C9  SING N N 13 
A1B26 C9  C10 SING N N 14 
A1B26 C10 C11 SING N N 15 
A1B26 C11 C12 SING N N 16 
A1B26 C12 N   SING N N 17 
A1B26 C13 C12 SING N N 18 
A1B26 C13 C14 DOUB Y N 19 
A1B26 C14 N1  SING Y N 20 
A1B26 N1  C15 DOUB Y N 21 
A1B26 C15 N2  SING Y N 22 
A1B26 N2  C13 SING Y N 23 
A1B26 C4  H7  SING N N 24 
A1B26 C5  H8  SING N N 25 
A1B26 C7  H9  SING N N 26 
A1B26 C7  H10 SING N N 27 
A1B26 C10 H13 SING N N 28 
A1B26 C10 H14 SING N N 29 
A1B26 C15 H18 SING N N 30 
A1B26 C3  H6  SING N N 31 
A1B26 C2  H5  SING N N 32 
A1B26 C   H3  SING N N 33 
A1B26 C   H2  SING N N 34 
A1B26 C   H4  SING N N 35 
A1B26 C12 H   SING N N 36 
A1B26 C11 H15 SING N N 37 
A1B26 C11 H16 SING N N 38 
A1B26 C9  H11 SING N N 39 
A1B26 C9  H12 SING N N 40 
A1B26 N2  H1  SING N N 41 
A1B26 C14 H17 SING N N 42 
# 
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 
A1B26 SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CCCC1c1[NH]cnc1"                                                                                                         
A1B26 InChI            InChI                1.06    "InChI=1S/C16H19N3OS/c1-21-15-7-3-2-5-12(15)9-16(20)19-8-4-6-14(19)13-10-17-11-18-13/h2-3,5,7,10-11,14H,4,6,8-9H2,1H3,(H,17,18)/t14-/m1/s1" 
A1B26 InChIKey         InChI                1.06    IQMOOOOGYWCBAO-CQSZACIVSA-N                                                                                                                 
A1B26 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@@H]2c3[nH]cnc3"                                                                                                    
A1B26 SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[CH]2c3[nH]cnc3"                                                                                                      
A1B26 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@H]2c3cnc[nH]3"                                                                                                    
A1B26 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC2c3cnc[nH]3"                                                                                                         
# 
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 
A1B26 "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(2R)-2-(1H-imidazol-5-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one"  
A1B26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(2~{R})-2-(1~{H}-imidazol-5-yl)pyrrolidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B26 "Create component" 2025-03-21 RCSB 
A1B26 "Initial release"  2025-04-02 RCSB 
# 
