data_A1EF5
# 
_chem_comp.id                                    A1EF5 
_chem_comp.name                                  "3-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino]thiophene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Cl2 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        382.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EF5 
_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        9KNI 
_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 
A1EF5 N3   N1  N  0 1 Y N N N N N 25.617 6.481  28.664 5.607  1.205  -0.291 N3   A1EF5 1  
A1EF5 C5   C1  C  0 1 Y N N N N N 27.413 7.738  28.149 4.282  -0.236 -1.291 C5   A1EF5 2  
A1EF5 C6   C2  C  0 1 N N N N N N 28.231 8.674  27.318 3.734  -1.283 -2.226 C6   A1EF5 3  
A1EF5 C7   C3  C  0 1 Y N N N N N 27.669 7.119  29.366 3.586  0.364  -0.224 C7   A1EF5 4  
A1EF5 C8   C4  C  0 1 Y N N N N N 28.851 7.347  30.237 2.186  0.080  0.182  C8   A1EF5 5  
A1EF5 C10  C5  C  0 1 Y N N N N N 30.698 6.492  31.511 -0.085 0.809  0.459  C10  A1EF5 6  
A1EF5 C15  C6  C  0 1 Y N N N N N 31.546 9.379  34.464 -3.600 0.868  1.439  C15  A1EF5 7  
A1EF5 C22  C7  C  0 1 Y N N N N N 30.394 8.847  31.303 0.541  -1.443 1.043  C22  A1EF5 8  
A1EF5 C24  C8  C  0 1 Y N N N N N 29.268 8.642  30.530 1.843  -1.180 0.667  C24  A1EF5 9  
A1EF5 C1   C9  C  0 1 N N N N N N 26.229 5.462  30.817 4.113  2.133  1.552  C1   A1EF5 10 
A1EF5 C12  C10 C  0 1 Y N N N N N 31.143 7.783  31.816 -0.427 -0.451 0.938  C12  A1EF5 11 
A1EF5 C14  C11 C  0 1 Y N N N N N 32.491 8.538  33.801 -2.794 -0.008 0.737  C14  A1EF5 12 
A1EF5 C16  C12 C  0 1 Y N N N N N 32.004 9.774  35.688 -4.554 1.461  0.718  C16  A1EF5 13 
A1EF5 C18  C13 C  0 1 Y N N N N N 33.638 8.319  34.543 -3.135 -0.103 -0.593 C18  A1EF5 14 
A1EF5 C19  C14 C  0 1 N N N N N N 34.818 7.480  34.146 -2.491 -0.919 -1.549 C19  A1EF5 15 
A1EF5 C2   C15 C  0 1 Y N N N N N 26.511 6.342  29.643 4.433  1.254  0.370  C2   A1EF5 16 
A1EF5 C9   C16 C  0 1 Y N N N N N 29.576 6.271  30.737 1.216  1.075  0.082  C9   A1EF5 17 
A1EF5 N13  N2  N  0 1 N N N N N N 32.349 8.000  32.548 -1.747 -0.720 1.314  N13  A1EF5 18 
A1EF5 N4   N3  N  0 1 Y N N N N N 26.189 7.335  27.769 5.488  0.267  -1.324 N4   A1EF5 19 
A1EF5 O20  O1  O  0 1 N N N N N N 34.666 6.701  33.181 -1.548 -1.615 -1.219 O20  A1EF5 20 
A1EF5 O21  O2  O  0 1 N N N N N N 35.878 7.613  34.810 -2.920 -0.926 -2.829 O21  A1EF5 21 
A1EF5 S17  S1  S  0 1 Y N N N N N 33.560 9.145  36.055 -4.500 0.959  -0.911 S17  A1EF5 22 
A1EF5 CL11 CL1 CL 0 0 N N N N N N 31.574 5.125  32.118 -1.296 2.046  0.328  CL11 A1EF5 23 
A1EF5 CL23 CL2 CL 0 0 N N N N N N 30.899 10.476 31.619 0.112  -3.015 1.641  CL23 A1EF5 24 
A1EF5 H1   H1  H  0 1 N N N N N N 24.717 6.050  28.600 6.397  1.731  -0.089 H1   A1EF5 25 
A1EF5 H2   H2  H  0 1 N N N N N N 27.672 8.942  26.409 3.269  -0.797 -3.084 H2   A1EF5 26 
A1EF5 H3   H3  H  0 1 N N N N N N 28.448 9.584  27.897 4.546  -1.925 -2.568 H3   A1EF5 27 
A1EF5 H4   H4  H  0 1 N N N N N N 29.175 8.185  27.037 2.991  -1.885 -1.702 H4   A1EF5 28 
A1EF5 H5   H5  H  0 1 N N N N N N 30.591 9.666  34.050 -3.470 1.056  2.495  H5   A1EF5 29 
A1EF5 H6   H6  H  0 1 N N N N N N 28.711 9.487  30.153 2.595  -1.951 0.749  H6   A1EF5 30 
A1EF5 H7   H7  H  0 1 N N N N N N 26.581 4.442  30.604 3.708  3.082  1.201  H7   A1EF5 31 
A1EF5 H8   H8  H  0 1 N N N N N N 26.752 5.853  31.702 3.378  1.637  2.186  H8   A1EF5 32 
A1EF5 H9   H9  H  0 1 N N N N N N 25.146 5.443  31.009 5.023  2.316  2.125  H9   A1EF5 33 
A1EF5 H10  H10 H  0 1 N N N N N N 31.447 10.415 36.355 -5.268 2.167  1.115  H10  A1EF5 34 
A1EF5 H11  H11 H  0 1 N N N N N N 29.261 5.261  30.520 1.482  2.054  -0.290 H11  A1EF5 35 
A1EF5 H12  H12 H  0 1 N N N N N N 33.195 7.726  32.090 -1.932 -1.403 1.978  H12  A1EF5 36 
A1EF5 H13  H13 H  0 1 N N N N N N 36.544 7.030  34.464 -2.417 -1.515 -3.409 H13  A1EF5 37 
# 
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 
A1EF5 C6  C5   SING N N 1  
A1EF5 N4  C5   DOUB Y N 2  
A1EF5 N4  N3   SING Y N 3  
A1EF5 C5  C7   SING Y N 4  
A1EF5 N3  C2   SING Y N 5  
A1EF5 C7  C2   DOUB Y N 6  
A1EF5 C7  C8   SING N N 7  
A1EF5 C2  C1   SING N N 8  
A1EF5 C8  C24  DOUB Y N 9  
A1EF5 C8  C9   SING Y N 10 
A1EF5 C24 C22  SING Y N 11 
A1EF5 C9  C10  DOUB Y N 12 
A1EF5 C22 CL23 SING N N 13 
A1EF5 C22 C12  DOUB Y N 14 
A1EF5 C10 C12  SING Y N 15 
A1EF5 C10 CL11 SING N N 16 
A1EF5 C12 N13  SING N N 17 
A1EF5 N13 C14  SING N N 18 
A1EF5 O20 C19  DOUB N N 19 
A1EF5 C14 C15  SING Y N 20 
A1EF5 C14 C18  DOUB Y N 21 
A1EF5 C19 C18  SING N N 22 
A1EF5 C19 O21  SING N N 23 
A1EF5 C15 C16  DOUB Y N 24 
A1EF5 C18 S17  SING Y N 25 
A1EF5 C16 S17  SING Y N 26 
A1EF5 N3  H1   SING N N 27 
A1EF5 C6  H2   SING N N 28 
A1EF5 C6  H3   SING N N 29 
A1EF5 C6  H4   SING N N 30 
A1EF5 C15 H5   SING N N 31 
A1EF5 C24 H6   SING N N 32 
A1EF5 C1  H7   SING N N 33 
A1EF5 C1  H8   SING N N 34 
A1EF5 C1  H9   SING N N 35 
A1EF5 C16 H10  SING N N 36 
A1EF5 C9  H11  SING N N 37 
A1EF5 N13 H12  SING N N 38 
A1EF5 O21 H13  SING N N 39 
# 
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 
A1EF5 InChI            InChI                1.06  "InChI=1S/C16H13Cl2N3O2S/c1-7-13(8(2)21-20-7)9-5-10(17)14(11(18)6-9)19-12-3-4-24-15(12)16(22)23/h3-6,19H,1-2H3,(H,20,21)(H,22,23)" 
A1EF5 InChIKey         InChI                1.06  LPPYVZNSYHOKKW-UHFFFAOYSA-N                                                                                                        
A1EF5 SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccsc3C(O)=O)c(Cl)c2"                                                                                   
A1EF5 SMILES           CACTVS               3.385 "Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3ccsc3C(O)=O)c(Cl)c2"                                                                                   
A1EF5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n[nH]1)C)c2cc(c(c(c2)Cl)Nc3ccsc3C(=O)O)Cl"                                                                                 
A1EF5 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n[nH]1)C)c2cc(c(c(c2)Cl)Nc3ccsc3C(=O)O)Cl"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EF5 
_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        "3-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]thiophene-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EF5 "Create component" 2024-11-22 PDBC 
A1EF5 "Initial release"  2025-03-12 RCSB 
# 
