data_A1EJ7
# 
_chem_comp.id                                    A1EJ7 
_chem_comp.name                                  "5-ethanoyl-~{N}-[3-(phenylsulfonylamino)phenyl]furan-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-19 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        384.406 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJ7 
_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        9LHT 
_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 
A1EJ7 C13 C1  C 0 1 Y N N N N N 104.974 127.011 111.663 1.873  -1.401 0.134  C13 A1EJ7 1  
A1EJ7 C15 C2  C 0 1 Y N N N N N 102.826 126.135 111.077 1.394  -1.925 2.427  C15 A1EJ7 2  
A1EJ7 C22 C3  C 0 1 Y N N N N N 106.860 130.008 112.763 3.973  1.067  -0.232 C22 A1EJ7 3  
A1EJ7 C24 C4  C 0 1 Y N N N N N 106.646 131.721 114.410 3.709  2.744  1.457  C24 A1EJ7 4  
A1EJ7 C26 C5  C 0 1 Y N N N N N 105.990 132.143 112.147 3.566  3.343  -0.857 C26 A1EJ7 5  
A1EJ7 C01 C6  C 0 1 N N N N N N 100.626 126.091 121.159 -6.597 1.587  1.720  C01 A1EJ7 6  
A1EJ7 C02 C7  C 0 1 N N N N N N 101.710 125.323 120.447 -6.734 1.090  0.304  C02 A1EJ7 7  
A1EJ7 O03 O1  O 0 1 N N N N N N 102.280 124.479 121.038 -7.766 1.277  -0.307 O03 A1EJ7 8  
A1EJ7 C04 C8  C 0 1 Y N N N N N 102.125 125.597 119.017 -5.622 0.383  -0.334 C04 A1EJ7 9  
A1EJ7 C05 C9  C 0 1 Y N N N N N 103.456 125.711 118.716 -5.615 -0.122 -1.619 C05 A1EJ7 10 
A1EJ7 C06 C10 C 0 1 Y N N N N N 103.537 125.942 117.334 -4.361 -0.713 -1.812 C06 A1EJ7 11 
A1EJ7 C07 C11 C 0 1 Y N N N N N 102.222 125.936 116.945 -3.658 -0.549 -0.651 C07 A1EJ7 12 
A1EJ7 O08 O2  O 0 1 Y N N N N N 101.413 125.728 117.940 -4.428 0.117  0.228  O08 A1EJ7 13 
A1EJ7 C09 C12 C 0 1 N N N N N N 101.973 126.139 115.484 -2.284 -1.019 -0.406 C09 A1EJ7 14 
A1EJ7 N10 N1  N 0 1 N N N N N N 103.226 126.164 114.767 -1.697 -0.794 0.787  N10 A1EJ7 15 
A1EJ7 C11 C13 C 0 1 Y N N N N N 103.456 126.326 113.358 -0.358 -1.143 0.984  C11 A1EJ7 16 
A1EJ7 C12 C14 C 0 1 Y N N N N N 104.675 126.839 112.990 0.545  -1.053 -0.066 C12 A1EJ7 17 
A1EJ7 C14 C15 C 0 1 Y N N N N N 104.048 126.656 110.708 2.295  -1.837 1.385  C14 A1EJ7 18 
A1EJ7 C16 C16 C 0 1 Y N N N N N 102.529 125.959 112.409 0.070  -1.580 2.232  C16 A1EJ7 19 
A1EJ7 O17 O3  O 0 1 N N N N N N 100.896 126.233 115.021 -1.678 -1.609 -1.279 O17 A1EJ7 20 
A1EJ7 N18 N2  N 0 1 N N N N N N 106.250 127.558 111.253 2.784  -1.317 -0.921 N18 A1EJ7 21 
A1EJ7 S19 S1  S 0 1 N N N N N N 107.349 128.324 112.313 4.263  -0.611 -0.685 S19 A1EJ7 22 
A1EJ7 O20 O4  O 0 1 N N N N N N 108.681 128.351 111.723 4.901  -0.579 -1.954 O20 A1EJ7 23 
A1EJ7 O21 O5  O 0 1 N N N N N N 107.634 127.533 113.504 4.832  -1.241 0.455  O21 A1EJ7 24 
A1EJ7 C23 C17 C 0 1 Y N N N N N 107.012 130.436 114.065 3.937  1.427  1.102  C23 A1EJ7 25 
A1EJ7 C25 C18 C 0 1 Y N N N N N 106.135 132.573 113.452 3.518  3.700  0.477  C25 A1EJ7 26 
A1EJ7 C27 C19 C 0 1 Y N N N N N 106.354 130.858 111.800 3.788  2.025  -1.212 C27 A1EJ7 27 
A1EJ7 H1  H1  H 0 1 N N N N N N 102.103 125.865 110.322 1.724  -2.266 3.398  H1  A1EJ7 28 
A1EJ7 H2  H2  H 0 1 N N N N N N 106.759 132.060 115.429 3.680  3.025  2.499  H2  A1EJ7 29 
A1EJ7 H3  H3  H 0 1 N N N N N N 105.592 132.812 111.399 3.417  4.090  -1.622 H3  A1EJ7 30 
A1EJ7 H4  H4  H 0 1 N N N N N N 100.529 125.719 122.190 -6.932 0.812  2.411  H4  A1EJ7 31 
A1EJ7 H5  H5  H 0 1 N N N N N N 100.886 127.160 121.178 -5.553 1.826  1.922  H5  A1EJ7 32 
A1EJ7 H6  H6  H 0 1 N N N N N N 99.672  125.955 120.629 -7.207 2.480  1.852  H6  A1EJ7 33 
A1EJ7 H7  H7  H 0 1 N N N N N N 104.282 125.637 119.407 -6.420 -0.071 -2.336 H7  A1EJ7 34 
A1EJ7 H8  H8  H 0 1 N N N N N N 104.418 126.088 116.727 -4.014 -1.205 -2.708 H8  A1EJ7 35 
A1EJ7 H9  H9  H 0 1 N N N N N N 104.046 126.053 115.328 -2.205 -0.391 1.508  H9  A1EJ7 36 
A1EJ7 H10 H10 H 0 1 N N N N N N 105.398 127.107 113.746 0.214  -0.714 -1.036 H10 A1EJ7 37 
A1EJ7 H11 H11 H 0 1 N N N N N N 104.281 126.787 109.661 3.329  -2.107 1.541  H11 A1EJ7 38 
A1EJ7 H12 H12 H 0 1 N N N N N N 101.580 125.538 112.706 -0.632 -1.651 3.049  H12 A1EJ7 39 
A1EJ7 H13 H13 H 0 1 N N N N N N 106.753 126.795 110.846 2.551  -1.673 -1.793 H13 A1EJ7 40 
A1EJ7 H14 H14 H 0 1 N N N N N N 107.416 129.768 114.812 4.085  0.680  1.867  H14 A1EJ7 41 
A1EJ7 H15 H15 H 0 1 N N N N N N 105.848 133.578 113.723 3.331  4.727  0.755  H15 A1EJ7 42 
A1EJ7 H16 H16 H 0 1 N N N N N N 106.244 130.519 110.781 3.817  1.744  -2.254 H16 A1EJ7 43 
# 
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 
A1EJ7 C14 C15 DOUB Y N 1  
A1EJ7 C14 C13 SING Y N 2  
A1EJ7 C15 C16 SING Y N 3  
A1EJ7 N18 C13 SING N N 4  
A1EJ7 N18 S19 SING N N 5  
A1EJ7 C13 C12 DOUB Y N 6  
A1EJ7 O20 S19 DOUB N N 7  
A1EJ7 C27 C26 DOUB Y N 8  
A1EJ7 C27 C22 SING Y N 9  
A1EJ7 C26 C25 SING Y N 10 
A1EJ7 S19 C22 SING N N 11 
A1EJ7 S19 O21 DOUB N N 12 
A1EJ7 C16 C11 DOUB Y N 13 
A1EJ7 C22 C23 DOUB Y N 14 
A1EJ7 C12 C11 SING Y N 15 
A1EJ7 C11 N10 SING N N 16 
A1EJ7 C25 C24 DOUB Y N 17 
A1EJ7 C23 C24 SING Y N 18 
A1EJ7 N10 C09 SING N N 19 
A1EJ7 O17 C09 DOUB N N 20 
A1EJ7 C09 C07 SING N N 21 
A1EJ7 C07 C06 DOUB Y N 22 
A1EJ7 C07 O08 SING Y N 23 
A1EJ7 C06 C05 SING Y N 24 
A1EJ7 O08 C04 SING Y N 25 
A1EJ7 C05 C04 DOUB Y N 26 
A1EJ7 C04 C02 SING N N 27 
A1EJ7 C02 O03 DOUB N N 28 
A1EJ7 C02 C01 SING N N 29 
A1EJ7 C15 H1  SING N N 30 
A1EJ7 C24 H2  SING N N 31 
A1EJ7 C26 H3  SING N N 32 
A1EJ7 C01 H4  SING N N 33 
A1EJ7 C01 H5  SING N N 34 
A1EJ7 C01 H6  SING N N 35 
A1EJ7 C05 H7  SING N N 36 
A1EJ7 C06 H8  SING N N 37 
A1EJ7 N10 H9  SING N N 38 
A1EJ7 C12 H10 SING N N 39 
A1EJ7 C14 H11 SING N N 40 
A1EJ7 C16 H12 SING N N 41 
A1EJ7 N18 H13 SING N N 42 
A1EJ7 C23 H14 SING N N 43 
A1EJ7 C25 H15 SING N N 44 
A1EJ7 C27 H16 SING N N 45 
# 
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 
A1EJ7 InChI            InChI                1.06  "InChI=1S/C19H16N2O5S/c1-13(22)17-10-11-18(26-17)19(23)20-14-6-5-7-15(12-14)21-27(24,25)16-8-3-2-4-9-16/h2-12,21H,1H3,(H,20,23)" 
A1EJ7 InChIKey         InChI                1.06  OCEJOLAYBZXXRB-UHFFFAOYSA-N                                                                                                      
A1EJ7 SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1oc(cc1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccccc3)c2"                                                                            
A1EJ7 SMILES           CACTVS               3.385 "CC(=O)c1oc(cc1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccccc3)c2"                                                                            
A1EJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1ccc(o1)C(=O)Nc2cccc(c2)NS(=O)(=O)c3ccccc3"                                                                              
A1EJ7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)c1ccc(o1)C(=O)Nc2cccc(c2)NS(=O)(=O)c3ccccc3"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EJ7 
_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        "5-ethanoyl-~{N}-[3-(phenylsulfonylamino)phenyl]furan-2-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 
A1EJ7 "Create component" 2025-01-19 PDBC 
A1EJ7 "Initial release"  2025-08-13 RCSB 
# 
