data_A1B3P
# 
_chem_comp.id                                    A1B3P 
_chem_comp.name                                  "1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N4 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                        318.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3P 
_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        7I58 
_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 
A1B3P N1  N1  N 0 1 Y N N N N N 10.394 16.061 17.913 6.323  -0.726 0.394  N1  A1B3P 1  
A1B3P N3  N2  N 0 1 Y N N N N N 11.946 14.743 18.553 4.360  -1.013 1.114  N3  A1B3P 2  
A1B3P C4  C1  C 0 1 Y N N N N N 6.806  11.500 26.504 -4.451 -2.584 -0.238 C4  A1B3P 3  
A1B3P C5  C2  C 0 1 Y N N N N N 7.119  12.583 25.704 -3.259 -2.115 -0.760 C5  A1B3P 4  
A1B3P C6  C3  C 0 1 Y N N N N N 8.039  12.473 24.662 -2.921 -0.783 -0.623 C6  A1B3P 5  
A1B3P C7  C4  C 0 1 N N N N N N 8.386  13.702 23.851 -1.622 -0.272 -1.192 C7  A1B3P 6  
A1B3P C8  C5  C 0 1 N N N N N N 9.727  14.299 24.249 -0.567 -0.279 -0.116 C8  A1B3P 7  
A1B3P C10 C6  C 0 1 N N N N N N 12.360 15.536 21.995 2.683  0.384  -1.695 C10 A1B3P 8  
A1B3P C13 C7  C 0 1 Y N N N N N 10.277 16.013 19.244 5.536  0.156  -0.264 C13 A1B3P 9  
A1B3P O   O1  O 0 1 N N N N N N 10.021 14.460 25.431 -0.842 -0.660 1.001  O   A1B3P 10 
A1B3P C3  C8  C 0 1 Y N N N N N 7.386  10.279 26.266 -5.312 -1.721 0.415  C3  A1B3P 11 
A1B3P C2  C9  C 0 1 Y N N N N N 8.283  10.126 25.221 -4.983 -0.387 0.550  C2  A1B3P 12 
A1B3P C1  C10 C 0 1 Y N N N N N 8.627  11.221 24.428 -3.781 0.086  0.038  C1  A1B3P 13 
A1B3P S   S1  S 0 1 N N N N N N 9.842  11.120 23.147 -3.357 1.788  0.208  S   A1B3P 14 
A1B3P C   C11 C 0 1 N N N N N N 10.203 9.373  23.015 -4.780 2.476  1.099  C   A1B3P 15 
A1B3P N   N3  N 0 1 N N N N N N 10.565 14.636 23.239 0.683  0.140  -0.397 N   A1B3P 16 
A1B3P C14 C12 C 0 1 N N N N N N 10.194 14.599 21.823 1.805  0.186  0.553  C14 A1B3P 17 
A1B3P C11 C13 C 0 1 N N R N N N 11.508 14.650 21.080 3.037  0.704  -0.219 C11 A1B3P 18 
A1B3P O1  O2  O 0 1 N N N N N N 12.093 13.347 21.004 3.197  2.111  -0.030 O1  A1B3P 19 
A1B3P C9  C14 C 0 1 N N N N N N 11.950 15.110 23.406 1.153  0.627  -1.707 C9  A1B3P 20 
A1B3P C12 C15 C 0 1 Y N N N N N 11.261 15.161 19.661 4.280  -0.036 0.204  C12 A1B3P 21 
A1B3P N2  N4  N 0 1 Y N N N N N 11.405 15.292 17.483 5.583  -1.400 1.204  N2  A1B3P 22 
A1B3P H   H1  H 0 1 N N N N N N 9.803  16.602 17.314 7.279  -0.834 0.275  H   A1B3P 23 
A1B3P H6  H2  H 0 1 N N N N N N 6.104  11.615 27.317 -4.713 -3.626 -0.346 H6  A1B3P 24 
A1B3P H7  H3  H 0 1 N N N N N N 6.641  13.534 25.890 -2.592 -2.790 -1.274 H7  A1B3P 25 
A1B3P H9  H4  H 0 1 N N N N N N 8.425  13.424 22.787 -1.308 -0.915 -2.014 H9  A1B3P 26 
A1B3P H8  H5  H 0 1 N N N N N N 7.603  14.459 24.004 -1.761 0.745  -1.559 H8  A1B3P 27 
A1B3P H12 H6  H 0 1 N N N N N N 12.137 16.600 21.827 3.192  1.067  -2.375 H12 A1B3P 28 
A1B3P H13 H7  H 0 1 N N N N N N 13.432 15.355 21.828 2.917  -0.652 -1.937 H13 A1B3P 29 
A1B3P H15 H8  H 0 1 N N N N N N 9.559  16.536 19.858 5.847  0.870  -1.013 H15 A1B3P 30 
A1B3P H5  H9  H 0 1 N N N N N N 7.143  9.435  26.895 -6.242 -2.091 0.821  H5  A1B3P 31 
A1B3P H4  H10 H 0 1 N N N N N N 8.717  9.157  25.020 -5.655 0.287  1.061  H4  A1B3P 32 
A1B3P H2  H11 H 0 1 N N N N N N 10.959 9.212  22.232 -4.885 1.972  2.060  H2  A1B3P 33 
A1B3P H1  H12 H 0 1 N N N N N N 10.588 9.005  23.977 -4.625 3.542  1.263  H1  A1B3P 34 
A1B3P H3  H13 H 0 1 N N N N N N 9.284  8.827  22.755 -5.684 2.326  0.510  H3  A1B3P 35 
A1B3P H16 H14 H 0 1 N N N N N N 9.568  15.465 21.563 1.569  0.864  1.373  H16 A1B3P 36 
A1B3P H17 H15 H 0 1 N N N N N N 9.652  13.671 21.588 2.002  -0.813 0.942  H17 A1B3P 37 
A1B3P H14 H16 H 0 1 N N N N N N 11.567 12.796 20.437 3.910  2.500  -0.554 H14 A1B3P 38 
A1B3P H10 H17 H 0 1 N N N N N N 11.992 15.962 24.101 0.938  1.690  -1.816 H10 A1B3P 39 
A1B3P H11 H18 H 0 1 N N N N N N 12.599 14.303 23.776 0.685  0.060  -2.512 H11 A1B3P 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 
A1B3P C   S   SING N N 1  
A1B3P S   C1  SING N N 2  
A1B3P C1  C2  DOUB Y N 3  
A1B3P C2  C3  SING Y N 4  
A1B3P C3  C4  DOUB Y N 5  
A1B3P C4  C5  SING Y N 6  
A1B3P C5  C6  DOUB Y N 7  
A1B3P C1  C6  SING Y N 8  
A1B3P C6  C7  SING N N 9  
A1B3P C7  C8  SING N N 10 
A1B3P C8  O   DOUB N N 11 
A1B3P N   C8  SING N N 12 
A1B3P N   C9  SING N N 13 
A1B3P C9  C10 SING N N 14 
A1B3P C10 C11 SING N N 15 
A1B3P O1  C11 SING N N 16 
A1B3P C12 C11 SING N N 17 
A1B3P C12 C13 DOUB Y N 18 
A1B3P C13 N1  SING Y N 19 
A1B3P N1  N2  SING Y N 20 
A1B3P N2  N3  DOUB Y N 21 
A1B3P N3  C12 SING Y N 22 
A1B3P C11 C14 SING N N 23 
A1B3P C14 N   SING N N 24 
A1B3P N1  H   SING N N 25 
A1B3P C4  H6  SING N N 26 
A1B3P C5  H7  SING N N 27 
A1B3P C7  H9  SING N N 28 
A1B3P C7  H8  SING N N 29 
A1B3P C10 H12 SING N N 30 
A1B3P C10 H13 SING N N 31 
A1B3P C13 H15 SING N N 32 
A1B3P C3  H5  SING N N 33 
A1B3P C2  H4  SING N N 34 
A1B3P C   H2  SING N N 35 
A1B3P C   H1  SING N N 36 
A1B3P C   H3  SING N N 37 
A1B3P C14 H16 SING N N 38 
A1B3P C14 H17 SING N N 39 
A1B3P O1  H14 SING N N 40 
A1B3P C9  H10 SING N N 41 
A1B3P C9  H11 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 
A1B3P SMILES           ACDLabs              14.52   "CSc1ccccc1CC(=O)N1CCC(O)(C1)c1c[NH]nn1"                                                                                                  
A1B3P InChI            InChI                1.06    "InChI=1S/C15H18N4O2S/c1-22-12-5-3-2-4-11(12)8-14(20)19-7-6-15(21,10-19)13-9-16-18-17-13/h2-5,9,21H,6-8,10H2,1H3,(H,16,17,18)/t15-/m1/s1" 
A1B3P InChIKey         InChI                1.06    SBDJWGHKLQGOOQ-OAHLLOKOSA-N                                                                                                               
A1B3P SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CC[C@@](O)(C2)c3c[nH]nn3"                                                                                              
A1B3P SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CC[C](O)(C2)c3c[nH]nn3"                                                                                                
A1B3P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC[C@@](C2)(c3c[nH]nn3)O"                                                                                              
A1B3P SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC(C2)(c3c[nH]nn3)O"                                                                                                  
# 
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 
A1B3P "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one"   
A1B3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2-methylsulfanylphenyl)-1-[(3~{R})-3-oxidanyl-3-(1~{H}-1,2,3-triazol-4-yl)pyrrolidin-1-yl]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 
A1B3P "Create component" 2025-03-21 RCSB 
A1B3P "Initial release"  2025-04-02 RCSB 
# 
