data_A1EA6
# 
_chem_comp.id                                    A1EA6 
_chem_comp.name                                  "ethyl 4-[(4-chlorophenyl)amino]-4-oxidanylidene-butanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-26 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        255.697 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EA6 
_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        9IWD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1EA6 C01  C1  C  0 1 N N N N N N 42.873 1.575  10.743 7.562  1.228  0.323  C01  A1EA6 1  
A1EA6 C02  C2  C  0 1 N N N N N N 42.061 0.593  11.593 6.532  0.116  0.114  C02  A1EA6 2  
A1EA6 C04  C3  C  0 1 N N N N N N 41.709 1.481  13.750 4.169  -0.169 -0.007 C04  A1EA6 3  
A1EA6 C06  C4  C  0 1 N N N N N N 41.939 1.507  15.268 2.753  0.343  0.029  C06  A1EA6 4  
A1EA6 C07  C5  C  0 1 N N N N N N 43.414 1.209  15.544 1.783  -0.821 -0.186 C07  A1EA6 5  
A1EA6 C08  C6  C  0 1 N N N N N N 44.202 2.508  15.700 0.367  -0.308 -0.150 C08  A1EA6 6  
A1EA6 C11  C7  C  0 1 Y N N N N N 45.780 4.271  14.822 -1.980 -0.703 -0.188 C11  A1EA6 7  
A1EA6 C12  C8  C  0 1 Y N N N N N 45.105 5.483  14.952 -2.315 0.577  -0.609 C12  A1EA6 8  
A1EA6 C13  C9  C  0 1 Y N N N N N 45.812 6.665  15.140 -3.616 1.024  -0.485 C13  A1EA6 9  
A1EA6 C14  C10 C  0 1 Y N N N N N 47.201 6.633  15.198 -4.584 0.198  0.058  C14  A1EA6 10 
A1EA6 C16  C11 C  0 1 Y N N N N N 47.873 5.425  15.066 -4.253 -1.079 0.477  C16  A1EA6 11 
A1EA6 C17  C12 C  0 1 Y N N N N N 47.167 4.243  14.878 -2.953 -1.531 0.356  C17  A1EA6 12 
A1EA6 N10  N1  N  0 1 N N N N N N 45.042 3.024  14.628 -0.663 -1.161 -0.318 N10  A1EA6 13 
A1EA6 O03  O1  O  0 1 N N N N N N 42.511 0.668  12.924 5.195  0.680  0.161  O03  A1EA6 14 
A1EA6 O05  O2  O  0 1 N N N N N N 40.863 2.160  13.264 4.382  -1.345 -0.186 O05  A1EA6 15 
A1EA6 O09  O3  O  0 1 N N N N N N 44.116 3.113  16.712 0.153  0.872  0.030  O09  A1EA6 16 
A1EA6 CL15 CL1 CL 0 0 N N N N N N 48.130 8.142  15.439 -6.219 0.763  0.213  CL15 A1EA6 17 
A1EA6 H1   H1  H  0 1 N N N N N N 42.531 1.527  9.699  8.566  0.805  0.288  H1   A1EA6 18 
A1EA6 H2   H2  H  0 1 N N N N N N 42.732 2.596  11.128 7.455  1.975  -0.463 H2   A1EA6 19 
A1EA6 H3   H3  H  0 1 N N N N N N 43.939 1.308  10.792 7.399  1.697  1.294  H3   A1EA6 20 
A1EA6 H4   H4  H  0 1 N N N N N N 40.994 0.858  11.548 6.695  -0.352 -0.857 H4   A1EA6 21 
A1EA6 H5   H5  H  0 1 N N N N N N 42.201 -0.429 11.212 6.639  -0.631 0.900  H5   A1EA6 22 
A1EA6 H6   H6  H  0 1 N N N N N N 41.681 2.500  15.665 2.557  0.804  0.998  H6   A1EA6 23 
A1EA6 H7   H7  H  0 1 N N N N N N 41.310 0.745  15.751 2.614  1.082  -0.759 H7   A1EA6 24 
A1EA6 H8   H8  H  0 1 N N N N N N 43.497 0.622  16.470 1.978  -1.282 -1.155 H8   A1EA6 25 
A1EA6 H9   H9  H  0 1 N N N N N N 43.830 0.632  14.705 1.922  -1.560 0.603  H9   A1EA6 26 
A1EA6 H10  H10 H  0 1 N N N N N N 44.026 5.504  14.906 -1.560 1.222  -1.032 H10  A1EA6 27 
A1EA6 H11  H11 H  0 1 N N N N N N 45.286 7.603  15.240 -3.878 2.020  -0.811 H11  A1EA6 28 
A1EA6 H12  H12 H  0 1 N N N N N N 48.952 5.404  15.110 -5.010 -1.722 0.901  H12  A1EA6 29 
A1EA6 H13  H13 H  0 1 N N N N N N 47.695 3.306  14.776 -2.694 -2.527 0.684  H13  A1EA6 30 
A1EA6 H14  H14 H  0 1 N N N N N N 45.114 2.527  13.763 -0.492 -2.092 -0.529 H14  A1EA6 31 
# 
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 
A1EA6 C01 C02  SING N N 1  
A1EA6 C02 O03  SING N N 2  
A1EA6 O03 C04  SING N N 3  
A1EA6 O05 C04  DOUB N N 4  
A1EA6 C04 C06  SING N N 5  
A1EA6 N10 C11  SING N N 6  
A1EA6 N10 C08  SING N N 7  
A1EA6 C11 C17  DOUB Y N 8  
A1EA6 C11 C12  SING Y N 9  
A1EA6 C17 C16  SING Y N 10 
A1EA6 C12 C13  DOUB Y N 11 
A1EA6 C16 C14  DOUB Y N 12 
A1EA6 C13 C14  SING Y N 13 
A1EA6 C14 CL15 SING N N 14 
A1EA6 C06 C07  SING N N 15 
A1EA6 C07 C08  SING N N 16 
A1EA6 C08 O09  DOUB N N 17 
A1EA6 C01 H1   SING N N 18 
A1EA6 C01 H2   SING N N 19 
A1EA6 C01 H3   SING N N 20 
A1EA6 C02 H4   SING N N 21 
A1EA6 C02 H5   SING N N 22 
A1EA6 C06 H6   SING N N 23 
A1EA6 C06 H7   SING N N 24 
A1EA6 C07 H8   SING N N 25 
A1EA6 C07 H9   SING N N 26 
A1EA6 C12 H10  SING N N 27 
A1EA6 C13 H11  SING N N 28 
A1EA6 C16 H12  SING N N 29 
A1EA6 C17 H13  SING N N 30 
A1EA6 N10 H14  SING N N 31 
# 
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 
A1EA6 InChI            InChI                1.06  "InChI=1S/C12H14ClNO3/c1-2-17-12(16)8-7-11(15)14-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15)" 
A1EA6 InChIKey         InChI                1.06  XUFMMGCZRKBIFB-UHFFFAOYSA-N                                                                      
A1EA6 SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1"                                                                   
A1EA6 SMILES           CACTVS               3.385 "CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1"                                                                   
A1EA6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CCC(=O)Nc1ccc(cc1)Cl"                                                                   
A1EA6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CCC(=O)Nc1ccc(cc1)Cl"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EA6 
_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        "ethyl 4-[(4-chlorophenyl)amino]-4-oxidanylidene-butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EA6 "Create component" 2024-08-26 PDBC 
A1EA6 "Modify PCM"       2025-07-28 PDBC 
A1EA6 "Initial release"  2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EA6 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C06 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
