data_A1ER2
# 
_chem_comp.id                                    A1ER2 
_chem_comp.name                                  "2-[[2-chloranyl-6-ethyl-4-[2-[[(E)-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]ethylcarbamoyl]phenyl]amino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 Cl N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-17 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        459.880 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ER2 
_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        9VG4 
_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 
A1ER2 C4   C1  C  0 1 Y N N N N N -19.448 23.142 -22.932 -1.716 2.579  -0.419 C4   A1ER2 1  
A1ER2 C5   C2  C  0 1 Y N N N N N -19.811 22.082 -23.762 -0.735 1.582  -0.411 C5   A1ER2 2  
A1ER2 C6   C3  C  0 1 N N N N N N -18.885 20.987 -24.234 0.688  1.948  -0.281 C6   A1ER2 3  
A1ER2 C10  C4  C  0 1 N N N N N N -15.639 20.411 -22.399 3.902  0.081  -0.163 C10  A1ER2 4  
A1ER2 C15  C5  C  0 1 N N N N N N -15.960 22.131 -18.474 8.626  -1.110 0.111  C15  A1ER2 5  
A1ER2 C20  C6  C  0 1 Y N N N N N -22.104 22.785 -23.588 -2.436 -0.098 -0.645 C20  A1ER2 6  
A1ER2 C22  C7  C  0 1 Y N N N N N -21.760 23.833 -22.738 -3.410 0.898  -0.658 C22  A1ER2 7  
A1ER2 C24  C8  C  0 1 Y N N N N N -23.394 24.613 -20.906 -5.157 -0.757 -0.561 C24  A1ER2 8  
A1ER2 C26  C9  C  0 1 Y N N N N N -24.362 23.327 -19.101 -5.974 -2.849 -1.404 C26  A1ER2 9  
A1ER2 C28  C10 C  0 1 Y N N N N N -24.518 25.720 -19.059 -5.540 -2.616 0.942  C28  A1ER2 10 
A1ER2 C1   C11 C  0 1 N N N N N N -19.277 25.093 -20.372 -4.652 3.485  0.874  C1   A1ER2 11 
A1ER2 C2   C12 C  0 1 N N N N N N -19.964 25.260 -21.651 -4.101 3.309  -0.543 C2   A1ER2 12 
A1ER2 C3   C13 C  0 1 Y N N N N N -20.409 24.026 -22.414 -3.043 2.235  -0.540 C3   A1ER2 13 
A1ER2 O7   O1  O  0 1 N N N N N N -19.335 20.029 -24.870 1.010  3.116  -0.182 O7   A1ER2 14 
A1ER2 N8   N1  N  0 1 N N N N N N -17.612 20.955 -23.840 1.633  0.986  -0.273 N8   A1ER2 15 
A1ER2 C9   C14 C  0 1 N N N N N N -17.128 20.304 -22.645 3.046  1.349  -0.145 C9   A1ER2 16 
A1ER2 N11  N2  N  0 1 N N N N N N -15.469 21.031 -21.090 5.316  0.444  -0.034 N11  A1ER2 17 
A1ER2 C12  C15 C  0 1 N N N N N N -15.760 22.323 -20.903 6.260  -0.518 -0.026 C12  A1ER2 18 
A1ER2 O13  O2  O  0 1 N N N N N N -16.178 23.054 -21.838 5.939  -1.686 -0.126 O13  A1ER2 19 
A1ER2 C14  C16 C  0 1 N N N N N N -15.594 22.817 -19.520 7.685  -0.152 0.103  C14  A1ER2 20 
A1ER2 C16  C17 C  0 1 N N N N N N -15.837 22.573 -17.058 10.049 -0.745 0.241  C16  A1ER2 21 
A1ER2 O17  O3  O  0 1 N N N N N N -15.633 23.802 -16.843 10.370 0.422  0.340  O17  A1ER2 22 
A1ER2 O18  O4  O  0 1 N N N N N N -15.972 21.671 -16.151 10.993 -1.706 0.249  O18  A1ER2 23 
A1ER2 C19  C18 C  0 1 Y N N N N N -21.153 21.916 -24.093 -1.106 0.240  -0.525 C19  A1ER2 24 
A1ER2 CL21 CL1 CL 0 0 N N N N N N -23.742 22.661 -24.148 -2.898 -1.765 -0.793 CL21 A1ER2 25 
A1ER2 N23  N3  N  0 1 N N N N N N -22.746 24.701 -22.178 -4.753 0.554  -0.780 N23  A1ER2 26 
A1ER2 C25  C19 C  0 1 Y N N N N N -23.672 23.385 -20.304 -5.578 -1.545 -1.624 C25  A1ER2 27 
A1ER2 C27  C20 C  0 1 Y N N N N N -24.783 24.490 -18.480 -5.955 -3.382 -0.125 C27  A1ER2 28 
A1ER2 C29  C21 C  0 1 Y N N N N N -23.819 25.801 -20.271 -5.136 -1.294 0.737  C29  A1ER2 29 
A1ER2 C30  C22 C  0 1 N N N N N N -23.465 27.155 -20.829 -4.692 -0.470 1.874  C30  A1ER2 30 
A1ER2 O31  O5  O  0 1 N N N N N N -23.012 27.158 -22.015 -4.428 0.705  1.706  O31  A1ER2 31 
A1ER2 O32  O6  O  0 1 N N N N N N -23.590 28.175 -20.075 -4.577 -1.018 3.100  O32  A1ER2 32 
A1ER2 H1   H1  H  0 1 N N N N N N -18.407 23.286 -22.682 -1.432 3.617  -0.327 H1   A1ER2 33 
A1ER2 H2   H2  H  0 1 N N N N N N -15.182 19.411 -22.406 3.615  -0.563 0.668  H2   A1ER2 34 
A1ER2 H3   H3  H  0 1 N N N N N N -15.171 21.033 -23.176 3.747  -0.449 -1.103 H3   A1ER2 35 
A1ER2 H4   H4  H  0 1 N N N N N N -16.390 21.156 -18.650 8.340  -2.148 0.023  H4   A1ER2 36 
A1ER2 H5   H5  H  0 1 N N N N N N -24.571 22.370 -18.647 -6.301 -3.457 -2.234 H5   A1ER2 37 
A1ER2 H6   H6  H  0 1 N N N N N N -24.853 26.624 -18.572 -5.527 -3.037 1.937  H6   A1ER2 38 
A1ER2 H7   H7  H  0 1 N N N N N N -19.027 26.081 -19.958 -5.417 4.262  0.872  H7   A1ER2 39 
A1ER2 H8   H8  H  0 1 N N N N N N -19.933 24.557 -19.671 -5.088 2.546  1.214  H8   A1ER2 40 
A1ER2 H9   H9  H  0 1 N N N N N N -18.354 24.515 -20.525 -3.843 3.774  1.545  H9   A1ER2 41 
A1ER2 H10  H10 H  0 1 N N N N N N -19.285 25.820 -22.311 -4.910 3.020  -1.214 H10  A1ER2 42 
A1ER2 H11  H11 H  0 1 N N N N N N -20.865 25.861 -21.457 -3.664 4.248  -0.882 H11  A1ER2 43 
A1ER2 H12  H12 H  0 1 N N N N N N -17.646 20.750 -21.783 3.202  1.878  0.795  H12  A1ER2 44 
A1ER2 H13  H13 H  0 1 N N N N N N -15.131 20.484 -20.324 5.572  1.376  0.045  H13  A1ER2 45 
A1ER2 H14  H14 H  0 1 N N N N N N -15.150 23.790 -19.369 7.970  0.886  0.191  H14  A1ER2 46 
A1ER2 H15  H15 H  0 1 N N N N N N -15.895 22.070 -15.293 11.913 -1.418 0.336  H15  A1ER2 47 
A1ER2 H16  H16 H  0 1 N N N N N N -21.452 21.108 -24.745 -0.350 -0.532 -0.519 H16  A1ER2 48 
A1ER2 H17  H17 H  0 1 N N N N N N -23.020 25.473 -22.751 -5.407 1.230  -1.018 H17  A1ER2 49 
A1ER2 H18  H18 H  0 1 N N N N N N -23.347 22.471 -20.779 -5.597 -1.137 -2.624 H18  A1ER2 50 
A1ER2 H19  H19 H  0 1 N N N N N N -25.318 24.438 -17.543 -6.267 -4.403 0.036  H19  A1ER2 51 
A1ER2 H20  H20 H  0 1 N N N N N N -23.290 28.949 -20.537 -4.281 -0.437 3.814  H20  A1ER2 52 
A1ER2 H21  H21 H  0 1 N N N N N N -16.939 21.418 -24.417 1.377  0.054  -0.353 H21  A1ER2 53 
A1ER2 H22  H22 H  0 1 N N N N N N -17.384 19.236 -22.714 3.333  1.993  -0.976 H22  A1ER2 54 
# 
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 
A1ER2 O7   C6  DOUB N N 1  
A1ER2 C6   N8  SING N N 2  
A1ER2 C6   C5  SING N N 3  
A1ER2 CL21 C20 SING N N 4  
A1ER2 C19  C5  DOUB Y N 5  
A1ER2 C19  C20 SING Y N 6  
A1ER2 N8   C9  SING N N 7  
A1ER2 C5   C4  SING Y N 8  
A1ER2 C20  C22 DOUB Y N 9  
A1ER2 C4   C3  DOUB Y N 10 
A1ER2 C22  C3  SING Y N 11 
A1ER2 C22  N23 SING N N 12 
A1ER2 C9   C10 SING N N 13 
A1ER2 C3   C2  SING N N 14 
A1ER2 C10  N11 SING N N 15 
A1ER2 N23  C24 SING N N 16 
A1ER2 O31  C30 DOUB N N 17 
A1ER2 O13  C12 DOUB N N 18 
A1ER2 C2   C1  SING N N 19 
A1ER2 N11  C12 SING N N 20 
A1ER2 C24  C25 DOUB Y N 21 
A1ER2 C24  C29 SING Y N 22 
A1ER2 C12  C14 SING N N 23 
A1ER2 C30  C29 SING N N 24 
A1ER2 C30  O32 SING N N 25 
A1ER2 C25  C26 SING Y N 26 
A1ER2 C29  C28 DOUB Y N 27 
A1ER2 C14  C15 DOUB N E 28 
A1ER2 C26  C27 DOUB Y N 29 
A1ER2 C28  C27 SING Y N 30 
A1ER2 C15  C16 SING N N 31 
A1ER2 C16  O17 DOUB N N 32 
A1ER2 C16  O18 SING N N 33 
A1ER2 C4   H1  SING N N 34 
A1ER2 C10  H2  SING N N 35 
A1ER2 C10  H3  SING N N 36 
A1ER2 C15  H4  SING N N 37 
A1ER2 C26  H5  SING N N 38 
A1ER2 C28  H6  SING N N 39 
A1ER2 C1   H7  SING N N 40 
A1ER2 C1   H8  SING N N 41 
A1ER2 C1   H9  SING N N 42 
A1ER2 C2   H10 SING N N 43 
A1ER2 C2   H11 SING N N 44 
A1ER2 C9   H12 SING N N 45 
A1ER2 N11  H13 SING N N 46 
A1ER2 C14  H14 SING N N 47 
A1ER2 O18  H15 SING N N 48 
A1ER2 C19  H16 SING N N 49 
A1ER2 N23  H17 SING N N 50 
A1ER2 C25  H18 SING N N 51 
A1ER2 C27  H19 SING N N 52 
A1ER2 O32  H20 SING N N 53 
A1ER2 N8   H21 SING N N 54 
A1ER2 C9   H22 SING N N 55 
# 
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 
A1ER2 InChI            InChI                1.06  "InChI=1S/C22H22ClN3O6/c1-2-13-11-14(21(30)25-10-9-24-18(27)7-8-19(28)29)12-16(23)20(13)26-17-6-4-3-5-15(17)22(31)32/h3-8,11-12,26H,2,9-10H2,1H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/b8-7+" 
A1ER2 InChIKey         InChI                1.06  WWXZWJCMHLKBNT-BQYQJAHWSA-N                                                                                                                                                                  
A1ER2 SMILES_CANONICAL CACTVS               3.385 "CCc1cc(cc(Cl)c1Nc2ccccc2C(O)=O)C(=O)NCCNC(=O)\C=C\C(O)=O"                                                                                                                                   
A1ER2 SMILES           CACTVS               3.385 "CCc1cc(cc(Cl)c1Nc2ccccc2C(O)=O)C(=O)NCCNC(=O)C=CC(O)=O"                                                                                                                                     
A1ER2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cc(cc(c1Nc2ccccc2C(=O)O)Cl)C(=O)NCCNC(=O)/C=C/C(=O)O"                                                                                                                                   
A1ER2 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cc(cc(c1Nc2ccccc2C(=O)O)Cl)C(=O)NCCNC(=O)C=CC(=O)O"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ER2 
_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        "2-[[2-chloranyl-6-ethyl-4-[2-[[(~{E})-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]ethylcarbamoyl]phenyl]amino]benzoic 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 
A1ER2 "Create component" 2025-06-17 PDBC 
A1ER2 "Initial release"  2025-11-05 RCSB 
# 
