data_A1EC5
# 
_chem_comp.id                                    A1EC5 
_chem_comp.name                                  "~{N}-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 F N5 O3 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-05 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        493.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EC5 
_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        9JRT 
_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 
A1EC5 C13 C1  C 0 1 Y N N N N N 111.886 125.757 152.867 2.132   -1.635 -0.719 C13 A1EC5 1  
A1EC5 C15 C2  C 0 1 Y N N N N N 111.923 124.046 151.200 0.652   -0.106 0.387  C15 A1EC5 2  
A1EC5 C17 C3  C 0 1 Y N N N N N 109.872 124.966 152.023 2.888   -0.412 1.199  C17 A1EC5 3  
A1EC5 C22 C4  C 0 1 N N N N N N 113.326 119.723 148.678 -4.046  -0.319 0.111  C22 A1EC5 4  
A1EC5 C24 C5  C 0 1 N N N N N N 114.189 119.210 147.540 -5.388  0.367  0.094  C24 A1EC5 5  
A1EC5 C26 C6  C 0 1 Y N N N N N 115.855 119.091 145.872 -7.831  0.014  -0.142 C26 A1EC5 6  
A1EC5 C28 C7  C 0 1 Y N N N N N 116.824 119.075 143.702 -9.764  0.815  1.022  C28 A1EC5 7  
A1EC5 C01 C8  C 0 1 N N N N N N 109.231 126.004 147.980 8.748   3.777  0.608  C01 A1EC5 8  
A1EC5 C02 C9  C 0 1 N N N N N N 108.307 127.010 148.647 7.362   3.829  -0.037 C02 A1EC5 9  
A1EC5 C03 C10 C 0 1 Y N N N N N 108.922 127.790 149.753 6.781   2.440  -0.094 C03 A1EC5 10 
A1EC5 C06 C11 C 0 1 Y N N N N N 109.295 128.525 151.983 5.988   0.137  -0.511 C06 A1EC5 11 
A1EC5 C12 C12 C 0 1 Y N N N N N 110.514 125.838 152.889 3.128   -1.326 0.189  C12 A1EC5 12 
A1EC5 C14 C13 C 0 1 Y N N N N N 112.597 124.900 152.040 0.895   -1.028 -0.623 C14 A1EC5 13 
A1EC5 C16 C14 C 0 1 Y N N N N N 110.550 124.120 151.178 1.655   0.202  1.298  C16 A1EC5 14 
A1EC5 C19 C15 C 0 1 N N N N N N 112.457 121.742 150.102 -1.723  -0.211 0.306  C19 A1EC5 15 
A1EC5 C25 C16 C 0 1 N N N N N N 115.203 119.829 147.018 -6.490  -0.672 -0.126 C25 A1EC5 16 
A1EC5 C27 C17 C 0 1 Y N N N N N 116.245 119.768 144.739 -8.536  0.181  1.035  C27 A1EC5 17 
A1EC5 C29 C18 C 0 1 Y N N N N N 117.009 117.716 143.814 -10.288 1.283  -0.171 C29 A1EC5 18 
A1EC5 C30 C19 C 0 1 Y N N N N N 116.632 117.030 144.942 -9.584  1.111  -1.350 C30 A1EC5 19 
A1EC5 C31 C20 C 0 1 Y N N N N N 116.027 117.725 145.966 -8.354  0.481  -1.334 C31 A1EC5 20 
A1EC5 F32 F1  F 0 1 N N N N N N 117.570 117.037 142.796 -11.488 1.903  -0.185 F32 A1EC5 21 
A1EC5 N04 N1  N 0 1 Y N N N N N 109.913 128.710 149.762 6.055   1.880  0.818  N04 A1EC5 22 
A1EC5 N05 N2  N 0 1 Y N N N N N 110.151 129.158 151.155 5.647   0.705  0.610  N05 A1EC5 23 
A1EC5 N08 N3  N 0 1 N N N N N N 109.169 128.547 153.388 5.641   -1.143 -0.919 N08 A1EC5 24 
A1EC5 N18 N4  N 0 1 N N N N N N 112.613 123.167 150.274 -0.599  0.511  0.487  N18 A1EC5 25 
A1EC5 N21 N5  N 0 1 N N N N N N 113.267 121.133 149.046 -2.923  0.403  0.292  N21 A1EC5 26 
A1EC5 O10 O1  O 0 1 N N N N N N 108.467 126.359 154.644 5.289   -2.040 1.354  O10 A1EC5 27 
A1EC5 O11 O2  O 0 1 N N N N N N 110.472 127.323 155.165 4.501   -3.315 -0.646 O11 A1EC5 28 
A1EC5 O23 O3  O 0 1 N N N N N N 112.686 118.900 149.217 -3.978  -1.520 -0.039 O23 A1EC5 29 
A1EC5 S07 S1  S 0 1 Y N N N N N 108.322 127.548 151.197 6.965   1.291  -1.421 S07 A1EC5 30 
A1EC5 S09 S2  S 0 1 N N N N N N 109.622 127.006 154.017 4.706   -2.098 0.059  S09 A1EC5 31 
A1EC5 S20 S3  S 0 1 N N N N N N 111.466 120.943 151.065 -1.626  -1.907 0.095  S20 A1EC5 32 
A1EC5 H1  H1  H 0 1 N N N N N N 112.443 126.399 153.533 2.322   -2.349 -1.507 H1  A1EC5 33 
A1EC5 H2  H2  H 0 1 N N N N N N 108.792 124.951 152.012 3.668   -0.174 1.907  H2  A1EC5 34 
A1EC5 H3  H3  H 0 1 N N N N N N 113.494 119.037 146.705 -5.550  0.872  1.047  H3  A1EC5 35 
A1EC5 H4  H4  H 0 1 N N N N N N 114.587 118.246 147.891 -5.412  1.099  -0.713 H4  A1EC5 36 
A1EC5 H5  H5  H 0 1 N N N N N N 117.131 119.594 142.806 -10.313 0.948  1.943  H5  A1EC5 37 
A1EC5 H6  H6  H 0 1 N N N N N N 108.687 125.480 147.180 9.168   4.782  0.650  H6  A1EC5 38 
A1EC5 H7  H7  H 0 1 N N N N N N 110.097 126.530 147.552 8.663   3.376  1.619  H7  A1EC5 39 
A1EC5 H8  H8  H 0 1 N N N N N N 109.578 125.274 148.726 9.400   3.135  0.016  H8  A1EC5 40 
A1EC5 H9  H9  H 0 1 N N N N N N 107.963 127.719 147.879 6.709   4.472  0.555  H9  A1EC5 41 
A1EC5 H10 H10 H 0 1 N N N N N N 107.444 126.463 149.054 7.446   4.230  -1.047 H10 A1EC5 42 
A1EC5 H11 H11 H 0 1 N N N N N N 113.677 124.904 152.056 0.117   -1.269 -1.332 H11 A1EC5 43 
A1EC5 H12 H12 H 0 1 N N N N N N 109.996 123.504 150.486 1.469   0.919  2.084  H12 A1EC5 44 
A1EC5 H13 H13 H 0 1 N N N N N N 115.957 119.981 147.804 -6.328  -1.177 -1.078 H13 A1EC5 45 
A1EC5 H14 H14 H 0 1 N N N N N N 114.858 120.806 146.648 -6.465  -1.404 0.682  H14 A1EC5 46 
A1EC5 H15 H15 H 0 1 N N N N N N 116.097 120.835 144.665 -8.127  -0.185 1.966  H15 A1EC5 47 
A1EC5 H16 H16 H 0 1 N N N N N N 116.806 115.967 145.025 -9.992  1.475  -2.281 H16 A1EC5 48 
A1EC5 H17 H17 H 0 1 N N N N N N 115.686 117.199 146.845 -7.800  0.354  -2.252 H17 A1EC5 49 
A1EC5 H18 H18 H 0 1 N N N N N N 109.767 129.253 153.767 5.945   -1.478 -1.776 H18 A1EC5 50 
A1EC5 H19 H19 H 0 1 N N N N N N 113.284 123.606 149.677 -0.658  1.459  0.687  H19 A1EC5 51 
A1EC5 H20 H20 H 0 1 N N N N N N 113.845 121.754 148.517 -2.977  1.364  0.411  H20 A1EC5 52 
# 
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 
A1EC5 F32 C29 SING N N 1  
A1EC5 C28 C29 DOUB Y N 2  
A1EC5 C28 C27 SING Y N 3  
A1EC5 C29 C30 SING Y N 4  
A1EC5 C27 C26 DOUB Y N 5  
A1EC5 C30 C31 DOUB Y N 6  
A1EC5 C26 C31 SING Y N 7  
A1EC5 C26 C25 SING N N 8  
A1EC5 C25 C24 SING N N 9  
A1EC5 C24 C22 SING N N 10 
A1EC5 C01 C02 SING N N 11 
A1EC5 C02 C03 SING N N 12 
A1EC5 C22 N21 SING N N 13 
A1EC5 C22 O23 DOUB N N 14 
A1EC5 N21 C19 SING N N 15 
A1EC5 C03 N04 DOUB Y N 16 
A1EC5 C03 S07 SING Y N 17 
A1EC5 N04 N05 SING Y N 18 
A1EC5 C19 N18 SING N N 19 
A1EC5 C19 S20 DOUB N N 20 
A1EC5 N18 C15 SING N N 21 
A1EC5 N05 C06 DOUB Y N 22 
A1EC5 C16 C15 DOUB Y N 23 
A1EC5 C16 C17 SING Y N 24 
A1EC5 S07 C06 SING Y N 25 
A1EC5 C15 C14 SING Y N 26 
A1EC5 C06 N08 SING N N 27 
A1EC5 C17 C12 DOUB Y N 28 
A1EC5 C14 C13 DOUB Y N 29 
A1EC5 C13 C12 SING Y N 30 
A1EC5 C12 S09 SING N N 31 
A1EC5 N08 S09 SING N N 32 
A1EC5 S09 O10 DOUB N N 33 
A1EC5 S09 O11 DOUB N N 34 
A1EC5 C13 H1  SING N N 35 
A1EC5 C17 H2  SING N N 36 
A1EC5 C24 H3  SING N N 37 
A1EC5 C24 H4  SING N N 38 
A1EC5 C28 H5  SING N N 39 
A1EC5 C01 H6  SING N N 40 
A1EC5 C01 H7  SING N N 41 
A1EC5 C01 H8  SING N N 42 
A1EC5 C02 H9  SING N N 43 
A1EC5 C02 H10 SING N N 44 
A1EC5 C14 H11 SING N N 45 
A1EC5 C16 H12 SING N N 46 
A1EC5 C25 H13 SING N N 47 
A1EC5 C25 H14 SING N N 48 
A1EC5 C27 H15 SING N N 49 
A1EC5 C30 H16 SING N N 50 
A1EC5 C31 H17 SING N N 51 
A1EC5 N08 H18 SING N N 52 
A1EC5 N18 H19 SING N N 53 
A1EC5 N21 H20 SING N N 54 
# 
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 
A1EC5 InChI            InChI                1.06  "InChI=1S/C20H20FN5O3S3/c1-2-18-24-25-20(31-18)26-32(28,29)16-10-8-15(9-11-16)22-19(30)23-17(27)12-5-13-3-6-14(21)7-4-13/h3-4,6-11H,2,5,12H2,1H3,(H,25,26)(H2,22,23,27,30)" 
A1EC5 InChIKey         InChI                1.06  LBICUQJQZKBWIW-UHFFFAOYSA-N                                                                                                                                                 
A1EC5 SMILES_CANONICAL CACTVS               3.385 "CCc1sc(N[S](=O)(=O)c2ccc(NC(=S)NC(=O)CCc3ccc(F)cc3)cc2)nn1"                                                                                                                
A1EC5 SMILES           CACTVS               3.385 "CCc1sc(N[S](=O)(=O)c2ccc(NC(=S)NC(=O)CCc3ccc(F)cc3)cc2)nn1"                                                                                                                
A1EC5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1nnc(s1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)CCc3ccc(cc3)F"                                                                                                                  
A1EC5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1nnc(s1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)CCc3ccc(cc3)F"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EC5 
_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        "~{N}-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EC5 "Create component" 2024-10-05 PDBC 
A1EC5 "Initial release"  2025-10-22 RCSB 
# 
