data_A1EAY
# 
_chem_comp.id                                    A1EAY 
_chem_comp.name                                  Sulfinpyrazone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-20 
_chem_comp.pdbx_modified_date                    2025-11-17 
_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                        404.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAY 
_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        9J76 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EAY C07 C1  C 0 1 N N N N N N 99.762  109.905 109.732 0.042  0.891  -0.972 C07 A1EAY 1  
A1EAY C08 C2  C 0 1 N N N N N N 98.221  110.134 109.919 1.131  1.321  0.014  C08 A1EAY 2  
A1EAY C09 C3  C 0 1 N N N N N N 100.473 110.729 108.685 -1.221 1.698  -0.754 C09 A1EAY 3  
A1EAY C10 C4  C 0 1 N N N N N N 100.237 108.591 109.177 -0.382 -0.539 -0.703 C10 A1EAY 4  
A1EAY C11 C5  C 0 1 N N N N N N 97.452  109.134 110.818 2.418  0.546  -0.277 C11 A1EAY 5  
A1EAY C12 C6  C 0 1 Y N N N N N 102.049 110.617 106.623 -3.504 1.164  -0.129 C12 A1EAY 6  
A1EAY C13 C7  C 0 1 Y N N N N N 101.683 107.437 107.354 -2.461 -1.614 -0.064 C13 A1EAY 7  
A1EAY C14 C8  C 0 1 Y N N N N N 101.503 111.342 105.549 -3.775 2.195  0.761  C14 A1EAY 8  
A1EAY C15 C9  C 0 1 Y N N N N N 101.585 107.226 105.962 -2.431 -2.737 -0.880 C15 A1EAY 9  
A1EAY C16 C10 C 0 1 Y N N N N N 103.455 110.503 106.603 -4.550 0.484  -0.738 C16 A1EAY 10 
A1EAY C17 C11 C 0 1 Y N N N N N 102.393 106.427 108.044 -3.256 -1.609 1.075  C17 A1EAY 11 
A1EAY C18 C12 C 0 1 Y N N N N N 94.276  109.207 112.317 5.089  0.075  0.410  C18 A1EAY 12 
A1EAY C19 C13 C 0 1 Y N N N N N 102.296 111.892 104.520 -5.084 2.537  1.042  C19 A1EAY 13 
A1EAY C20 C14 C 0 1 Y N N N N N 102.157 106.110 105.319 -3.190 -3.844 -0.558 C20 A1EAY 14 
A1EAY C21 C15 C 0 1 Y N N N N N 104.254 111.049 105.582 -5.857 0.831  -0.454 C21 A1EAY 15 
A1EAY C22 C16 C 0 1 Y N N N N N 102.967 105.312 107.414 -4.016 -2.718 1.390  C22 A1EAY 16 
A1EAY C23 C17 C 0 1 Y N N N N N 103.682 111.750 104.522 -6.123 1.854  0.437  C23 A1EAY 17 
A1EAY C24 C18 C 0 1 Y N N N N N 102.855 105.138 106.037 -3.980 -3.836 0.577  C24 A1EAY 18 
A1EAY C25 C19 C 0 1 Y N N N N N 93.148  109.950 111.943 5.282  -1.171 0.976  C25 A1EAY 19 
A1EAY C26 C20 C 0 1 Y N N N N N 94.026  108.075 113.082 5.978  0.549  -0.537 C26 A1EAY 20 
A1EAY C27 C21 C 0 1 Y N N N N N 91.844  109.590 112.307 6.363  -1.944 0.594  C27 A1EAY 21 
A1EAY C28 C22 C 0 1 Y N N N N N 92.724  107.692 113.462 7.058  -0.224 -0.919 C28 A1EAY 22 
A1EAY C29 C23 C 0 1 Y N N N N N 91.627  108.448 113.075 7.251  -1.471 -0.354 C29 A1EAY 23 
A1EAY N05 N1  N 0 1 N N N N N N 101.238 110.053 107.718 -2.180 0.816  -0.415 N05 A1EAY 24 
A1EAY N06 N2  N 0 1 N N N N N N 101.084 108.594 108.056 -1.689 -0.492 -0.385 N06 A1EAY 25 
A1EAY O02 O1  O 0 1 N N N N N N 100.371 111.970 108.721 -1.344 2.899  -0.863 O02 A1EAY 26 
A1EAY O03 O2  O 0 1 N N N N N N 99.894  107.524 109.733 0.317  -1.528 -0.763 O03 A1EAY 27 
A1EAY O04 O3  O 0 1 N N N N N N 96.117  111.448 111.733 4.131  2.378  0.582  O04 A1EAY 28 
A1EAY S01 S1  S 0 1 N N R N N N 95.936  109.990 111.640 3.708  1.057  0.891  S01 A1EAY 29 
A1EAY H1  H1  H 0 1 N N N N N N 100.249 110.075 110.703 0.393  0.999  -1.998 H1  A1EAY 30 
A1EAY H2  H2  H 0 1 N N N N N N 98.087  111.136 110.352 1.318  2.390  -0.096 H2  A1EAY 31 
A1EAY H3  H3  H 0 1 N N N N N N 97.760  110.101 108.921 0.803  1.112  1.032  H3  A1EAY 32 
A1EAY H4  H4  H 0 1 N N N N N N 97.102  108.291 110.204 2.231  -0.522 -0.167 H4  A1EAY 33 
A1EAY H5  H5  H 0 1 N N N N N N 98.126  108.761 111.603 2.746  0.755  -1.295 H5  A1EAY 34 
A1EAY H6  H6  H 0 1 N N N N N N 100.433 111.484 105.510 -2.964 2.729  1.234  H6  A1EAY 35 
A1EAY H7  H7  H 0 1 N N N N N N 101.050 107.949 105.365 -1.814 -2.743 -1.767 H7  A1EAY 36 
A1EAY H8  H8  H 0 1 N N N N N N 103.940 109.972 107.409 -4.343 -0.315 -1.435 H8  A1EAY 37 
A1EAY H9  H9  H 0 1 N N N N N N 102.499 106.519 109.115 -3.279 -0.738 1.714  H9  A1EAY 38 
A1EAY H10 H10 H 0 1 N N N N N N 101.820 112.433 103.716 -5.295 3.336  1.737  H10 A1EAY 39 
A1EAY H11 H11 H 0 1 N N N N N N 102.053 106.005 104.249 -3.166 -4.718 -1.192 H11 A1EAY 40 
A1EAY H12 H12 H 0 1 N N N N N N 105.326 110.923 105.620 -6.670 0.303  -0.928 H12 A1EAY 41 
A1EAY H13 H13 H 0 1 N N N N N N 103.501 104.581 108.003 -4.635 -2.714 2.275  H13 A1EAY 42 
A1EAY H14 H14 H 0 1 N N N N N N 104.290 112.167 103.733 -7.146 2.124  0.658  H14 A1EAY 43 
A1EAY H15 H15 H 0 1 N N N N N N 103.292 104.283 105.543 -4.573 -4.703 0.827  H15 A1EAY 44 
A1EAY H16 H16 H 0 1 N N N N N N 93.290  110.840 111.348 4.588  -1.541 1.716  H16 A1EAY 45 
A1EAY H17 H17 H 0 1 N N N N N N 94.860  107.466 113.397 5.827  1.523  -0.979 H17 A1EAY 46 
A1EAY H18 H18 H 0 1 N N N N N N 91.008  110.197 111.993 6.513  -2.918 1.036  H18 A1EAY 47 
A1EAY H19 H19 H 0 1 N N N N N N 92.579  106.804 114.059 7.753  0.146  -1.659 H19 A1EAY 48 
A1EAY H20 H20 H 0 1 N N N N N N 90.627  108.158 113.363 8.095  -2.074 -0.651 H20 A1EAY 49 
# 
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 
A1EAY C19 C23 DOUB Y N 1  
A1EAY C19 C14 SING Y N 2  
A1EAY C23 C21 SING Y N 3  
A1EAY C20 C15 DOUB Y N 4  
A1EAY C20 C24 SING Y N 5  
A1EAY C14 C12 DOUB Y N 6  
A1EAY C21 C16 DOUB Y N 7  
A1EAY C15 C13 SING Y N 8  
A1EAY C24 C22 DOUB Y N 9  
A1EAY C16 C12 SING Y N 10 
A1EAY C12 N05 SING N N 11 
A1EAY C13 C17 DOUB Y N 12 
A1EAY C13 N06 SING N N 13 
A1EAY C22 C17 SING Y N 14 
A1EAY N05 N06 SING N N 15 
A1EAY N05 C09 SING N N 16 
A1EAY N06 C10 SING N N 17 
A1EAY C09 O02 DOUB N N 18 
A1EAY C09 C07 SING N N 19 
A1EAY C10 C07 SING N N 20 
A1EAY C10 O03 DOUB N N 21 
A1EAY C07 C08 SING N N 22 
A1EAY C08 C11 SING N N 23 
A1EAY C11 S01 SING N N 24 
A1EAY S01 O04 DOUB N N 25 
A1EAY S01 C18 SING N N 26 
A1EAY C25 C27 DOUB Y N 27 
A1EAY C25 C18 SING Y N 28 
A1EAY C27 C29 SING Y N 29 
A1EAY C18 C26 DOUB Y N 30 
A1EAY C29 C28 DOUB Y N 31 
A1EAY C26 C28 SING Y N 32 
A1EAY C07 H1  SING N N 33 
A1EAY C08 H2  SING N N 34 
A1EAY C08 H3  SING N N 35 
A1EAY C11 H4  SING N N 36 
A1EAY C11 H5  SING N N 37 
A1EAY C14 H6  SING N N 38 
A1EAY C15 H7  SING N N 39 
A1EAY C16 H8  SING N N 40 
A1EAY C17 H9  SING N N 41 
A1EAY C19 H10 SING N N 42 
A1EAY C20 H11 SING N N 43 
A1EAY C21 H12 SING N N 44 
A1EAY C22 H13 SING N N 45 
A1EAY C23 H14 SING N N 46 
A1EAY C24 H15 SING N N 47 
A1EAY C25 H16 SING N N 48 
A1EAY C26 H17 SING N N 49 
A1EAY C27 H18 SING N N 50 
A1EAY C28 H19 SING N N 51 
A1EAY C29 H20 SING N N 52 
# 
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 
A1EAY InChI            InChI                1.06  "InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2" 
A1EAY InChIKey         InChI                1.06  MBGGBVCUIVRRBF-UHFFFAOYSA-N                                                                                                         
A1EAY SMILES_CANONICAL CACTVS               3.385 "O=C1C(CC[S@@](=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4"                                                                              
A1EAY SMILES           CACTVS               3.385 "O=C1C(CC[S](=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4"                                                                                
A1EAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCS(=O)c4ccccc4"                                                                                
A1EAY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCS(=O)c4ccccc4"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EAY 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EAY "Create component" 2024-08-20 PDBC 
A1EAY "Initial release"  2025-08-13 RCSB 
A1EAY "Modify name"      2025-11-17 PDBC 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EAY 
_pdbx_chem_comp_synonyms.name         "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
