data_A1ERJ
# 
_chem_comp.id                                    A1ERJ 
_chem_comp.name                                  "1-[3-chloranyl-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]phenyl]-3-(4-methoxyphenyl)urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-06 
_chem_comp.pdbx_modified_date                    2026-06-05 
_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                        385.844 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ERJ 
_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        9VBU 
_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 
A1ERJ C10  C1  C  0 1 N N N N N N 13.954 -5.121  -0.005 7.008  -0.454 -0.743 C10  A1ERJ 1  
A1ERJ C13  C2  C  0 1 N N N N N N 12.187 -6.883  0.098  5.523  -0.934 1.090  C13  A1ERJ 2  
A1ERJ C17  C3  C  0 1 N N N N N N 6.685  -10.218 3.394  -2.146 -1.085 0.069  C17  A1ERJ 3  
A1ERJ C20  C4  C  0 1 Y N N N N N 5.222  -12.141 4.233  -4.520 -0.974 -0.070 C20  A1ERJ 4  
A1ERJ C21  C5  C  0 1 Y N N N N N 4.129  -12.906 3.886  -4.544 0.006  -1.052 C21  A1ERJ 5  
A1ERJ C22  C6  C  0 1 Y N N N N N 3.838  -14.078 4.563  -5.706 0.713  -1.294 C22  A1ERJ 6  
A1ERJ C24  C7  C  0 1 Y N N N N N 5.770  -13.706 5.940  -6.825 -0.537 0.426  C24  A1ERJ 7  
A1ERJ C01  C8  C  0 1 Y N N N N N 9.346  -6.745  2.903  2.587  -1.112 0.062  C01  A1ERJ 8  
A1ERJ C02  C9  C  0 1 Y N N N N N 8.373  -7.672  3.224  1.372  -1.769 0.060  C02  A1ERJ 9  
A1ERJ C03  C10 C  0 1 Y N N N N N 7.583  -8.193  2.219  0.212  -1.084 0.397  C03  A1ERJ 10 
A1ERJ C04  C11 C  0 1 Y N N N N N 7.713  -7.792  0.923  0.272  0.261  0.736  C04  A1ERJ 11 
A1ERJ C05  C12 C  0 1 Y N N N N N 8.682  -6.870  0.594  1.487  0.919  0.738  C05  A1ERJ 12 
A1ERJ C06  C13 C  0 1 Y N N N N N 9.492  -6.353  1.590  2.649  0.232  0.406  C06  A1ERJ 13 
A1ERJ C08  C14 C  0 1 N N N N N N 11.723 -5.577  0.705  5.034  0.197  0.216  C08  A1ERJ 14 
A1ERJ C09  C15 C  0 1 N N N N N N 12.729 -4.521  0.581  5.912  0.408  -0.784 C09  A1ERJ 15 
A1ERJ C12  C16 C  0 1 N N N N N N 13.666 -6.613  -0.328 6.851  -1.374 0.448  C12  A1ERJ 16 
A1ERJ C14  C17 C  0 1 N N N N N N 12.594 -3.131  1.167  5.729  1.468  -1.840 C14  A1ERJ 17 
A1ERJ C23  C18 C  0 1 Y N N N N N 4.669  -14.474 5.593  -6.849 0.442  -0.556 C23  A1ERJ 18 
A1ERJ C25  C19 C  0 1 Y N N N N N 6.058  -12.537 5.257  -5.664 -1.244 0.669  C25  A1ERJ 19 
A1ERJ C27  C20 C  0 1 N N N N N N 3.390  -16.474 5.901  -9.131 0.808  0.002  C27  A1ERJ 20 
A1ERJ N07  N1  N  0 1 N N N N N N 10.450 -5.338  1.236  3.881  0.897  0.409  N07  A1ERJ 21 
A1ERJ N16  N2  N  0 1 N N N N N N 6.539  -9.135  2.494  -1.020 -1.751 0.394  N16  A1ERJ 22 
A1ERJ N19  N3  N  0 1 N N N N N N 5.449  -10.949 3.460  -3.343 -1.695 0.173  N19  A1ERJ 23 
A1ERJ O11  O1  O  0 1 N N N N N N 14.986 -4.559  -0.191 7.931  -0.467 -1.533 O11  A1ERJ 24 
A1ERJ O18  O2  O  0 1 N N N N N N 7.699  -10.436 3.964  -2.081 0.066  -0.317 O18  A1ERJ 25 
A1ERJ O26  O3  O  0 1 N N N N N N 4.433  -15.635 6.334  -7.992 1.138  -0.795 O26  A1ERJ 26 
A1ERJ CL15 CL1 CL 0 0 N N N N N N 8.843  -6.380  -1.103 1.563  2.601  1.161  CL15 A1ERJ 27 
A1ERJ H131 H1  H  0 0 N N N N N N 11.573 -7.146  -0.776 5.691  -0.582 2.108  H131 A1ERJ 28 
A1ERJ H132 H2  H  0 0 N N N N N N 12.138 -7.695  0.838  4.806  -1.755 1.086  H132 A1ERJ 29 
A1ERJ H211 H3  H  0 0 N N N N N N 3.491  -12.587 3.075  -3.654 0.217  -1.627 H211 A1ERJ 30 
A1ERJ H221 H4  H  0 0 N N N N N N 2.978  -14.671 4.291  -5.725 1.476  -2.059 H221 A1ERJ 31 
A1ERJ H241 H5  H  0 0 N N N N N N 6.409  -14.023 6.751  -7.715 -0.746 1.001  H241 A1ERJ 32 
A1ERJ H011 H6  H  0 0 N N N N N N 9.984  -6.333  3.671  3.489  -1.645 -0.199 H011 A1ERJ 33 
A1ERJ H021 H7  H  0 0 N N N N N N 8.232  -7.985  4.248  1.325  -2.815 -0.204 H021 A1ERJ 34 
A1ERJ H041 H8  H  0 0 N N N N N N 7.062  -8.194  0.161  -0.630 0.793  0.997  H041 A1ERJ 35 
A1ERJ H121 H9  H  0 0 N N N N N N 13.791 -6.799  -1.405 6.792  -2.413 0.122  H121 A1ERJ 36 
A1ERJ H122 H10 H  0 0 N N N N N N 14.349 -7.263  0.239  7.677  -1.239 1.146  H122 A1ERJ 37 
A1ERJ H142 H11 H  0 0 N N N N N N 11.563 -2.980  1.521  6.523  1.382  -2.582 H142 A1ERJ 38 
A1ERJ H141 H12 H  0 0 N N N N N N 13.291 -3.020  2.011  4.762  1.335  -2.324 H141 A1ERJ 39 
A1ERJ H143 H13 H  0 0 N N N N N N 12.830 -2.383  0.395  5.771  2.454  -1.376 H143 A1ERJ 40 
A1ERJ H251 H14 H  0 0 N N N N N N 6.922  -11.945 5.521  -5.647 -2.007 1.433  H251 A1ERJ 41 
A1ERJ H272 H15 H  0 0 N N N N N N 3.316  -17.344 6.571  -9.974 1.435  -0.290 H272 A1ERJ 42 
A1ERJ H271 H16 H  0 0 N N N N N N 2.441  -15.918 5.917  -9.389 -0.240 -0.149 H271 A1ERJ 43 
A1ERJ H273 H17 H  0 0 N N N N N N 3.597  -16.817 4.876  -8.900 0.977  1.054  H273 A1ERJ 44 
A1ERJ H071 H18 H  0 0 N N N N N N 10.184 -4.385  1.381  3.913  1.857  0.548  H071 A1ERJ 45 
A1ERJ H161 H19 H  0 0 N N N N N N 5.662  -9.022  2.026  -1.063 -2.692 0.626  H161 A1ERJ 46 
A1ERJ H191 H20 H  0 0 N N N N N N 4.681  -10.599 2.923  -3.390 -2.633 0.415  H191 A1ERJ 47 
# 
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 
A1ERJ CL15 C05  SING N N 1  
A1ERJ C12  C10  SING N N 2  
A1ERJ C12  C13  SING N N 3  
A1ERJ O11  C10  DOUB N N 4  
A1ERJ C10  C09  SING N N 5  
A1ERJ C13  C08  SING N N 6  
A1ERJ C09  C08  DOUB N N 7  
A1ERJ C09  C14  SING N N 8  
A1ERJ C05  C04  DOUB Y N 9  
A1ERJ C05  C06  SING Y N 10 
A1ERJ C08  N07  SING N N 11 
A1ERJ C04  C03  SING Y N 12 
A1ERJ N07  C06  SING N N 13 
A1ERJ C06  C01  DOUB Y N 14 
A1ERJ C03  N16  SING N N 15 
A1ERJ C03  C02  DOUB Y N 16 
A1ERJ N16  C17  SING N N 17 
A1ERJ C01  C02  SING Y N 18 
A1ERJ C17  N19  SING N N 19 
A1ERJ C17  O18  DOUB N N 20 
A1ERJ N19  C20  SING N N 21 
A1ERJ C21  C20  DOUB Y N 22 
A1ERJ C21  C22  SING Y N 23 
A1ERJ C20  C25  SING Y N 24 
A1ERJ C22  C23  DOUB Y N 25 
A1ERJ C25  C24  DOUB Y N 26 
A1ERJ C23  C24  SING Y N 27 
A1ERJ C23  O26  SING N N 28 
A1ERJ C27  O26  SING N N 29 
A1ERJ C13  H131 SING N N 30 
A1ERJ C13  H132 SING N N 31 
A1ERJ C21  H211 SING N N 32 
A1ERJ C22  H221 SING N N 33 
A1ERJ C24  H241 SING N N 34 
A1ERJ C01  H011 SING N N 35 
A1ERJ C02  H021 SING N N 36 
A1ERJ C04  H041 SING N N 37 
A1ERJ C12  H121 SING N N 38 
A1ERJ C12  H122 SING N N 39 
A1ERJ C14  H142 SING N N 40 
A1ERJ C14  H141 SING N N 41 
A1ERJ C14  H143 SING N N 42 
A1ERJ C25  H251 SING N N 43 
A1ERJ C27  H272 SING N N 44 
A1ERJ C27  H271 SING N N 45 
A1ERJ C27  H273 SING N N 46 
A1ERJ N07  H071 SING N N 47 
A1ERJ N16  H161 SING N N 48 
A1ERJ N19  H191 SING N N 49 
# 
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 
A1ERJ InChI            InChI                1.06  "InChI=1S/C20H20ClN3O3/c1-12-17(9-10-19(12)25)24-18-8-5-14(11-16(18)21)23-20(26)22-13-3-6-15(27-2)7-4-13/h3-8,11,24H,9-10H2,1-2H3,(H2,22,23,26)" 
A1ERJ InChIKey         InChI                1.06  VIRFHBYCVUABID-UHFFFAOYSA-N                                                                                                                      
A1ERJ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(NC(=O)Nc2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1"                                                                                              
A1ERJ SMILES           CACTVS               3.385 "COc1ccc(NC(=O)Nc2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1"                                                                                              
A1ERJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(CCC1=O)Nc2ccc(cc2Cl)NC(=O)Nc3ccc(cc3)OC"                                                                                                  
A1ERJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(CCC1=O)Nc2ccc(cc2Cl)NC(=O)Nc3ccc(cc3)OC"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ERJ 
_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-[3-chloranyl-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]phenyl]-3-(4-methoxyphenyl)urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ERJ "Create component" 2025-06-06 PDBC 
A1ERJ "Initial release"  2026-06-10 RCSB 
# 
