data_A1EF4
# 
_chem_comp.id                                    A1EF4 
_chem_comp.name                                  "2-[[2-chloranyl-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoranyl-phenyl]amino]-5-methoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl F N2 O4" 
_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                    2025-08-29 
_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                        390.793 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EF4 
_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        9KNH 
_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 
A1EF4 N1  N1  N  0 1 Y N N N N N -18.226 19.124 -26.534 5.865  -1.338 -0.663 N1  A1EF4 1  
A1EF4 C7  C1  C  0 1 Y N N N N N -22.155 21.216 -25.113 2.355  0.983  1.074  C7  A1EF4 2  
A1EF4 C8  C2  C  0 1 Y N N N N N -20.788 21.438 -25.231 2.574  -0.107 0.234  C8  A1EF4 3  
A1EF4 C9  C3  C  0 1 Y N N N N N -19.934 20.474 -25.983 3.939  -0.392 -0.274 C9  A1EF4 4  
A1EF4 O1  O1  O  0 1 Y N N N N N -19.193 19.138 -27.570 5.854  -0.300 -1.281 O1  A1EF4 5  
A1EF4 C1  C4  C  0 1 Y N N N N N -25.370 24.184 -19.824 -4.600 -0.530 -0.529 C1  A1EF4 6  
A1EF4 C5  C5  C  0 1 Y N N N N N -22.418 23.340 -23.953 0.022  0.427  1.178  C5  A1EF4 7  
A1EF4 C6  C6  C  0 1 Y N N N N N -22.927 22.165 -24.487 1.084  1.246  1.546  C6  A1EF4 8  
A1EF4 C4  C7  C  0 1 Y N N N N N -23.915 24.280 -22.197 -2.377 0.287  0.927  C4  A1EF4 9  
A1EF4 C3  C8  C  0 1 Y N N N N N -24.297 23.058 -21.646 -3.174 -0.751 1.393  C3  A1EF4 10 
A1EF4 O3  O2  O  0 1 N N N N N N -23.186 26.774 -23.172 -0.957 2.463  -0.101 O3  A1EF4 11 
A1EF4 C2  C9  C  0 1 Y N N N N N -25.021 23.009 -20.468 -4.277 -1.155 0.669  C2  A1EF4 12 
A1EF4 N   N2  N  0 1 N N N N N N -23.254 24.339 -23.428 -1.266 0.695  1.656  N   A1EF4 13 
A1EF4 C   C10 C  0 1 N N N N N N -26.794 25.321 -18.276 -6.454 -2.011 -0.683 C   A1EF4 14 
A1EF4 O   O3  O  0 1 N N N N N N -26.118 24.131 -18.679 -5.689 -0.937 -1.234 O   A1EF4 15 
A1EF4 C10 C11 C  0 1 Y N N N N N -18.680 19.917 -25.605 4.760  -1.523 -0.003 C10 A1EF4 16 
A1EF4 C11 C12 C  0 1 N N N N N N -17.893 20.129 -24.354 4.416  -2.700 0.874  C11 A1EF4 17 
A1EF4 C12 C13 C  0 1 Y N N N N N -20.196 19.952 -27.206 4.704  0.369  -1.111 C12 A1EF4 18 
A1EF4 C13 C14 C  0 1 N N N N N N -21.310 20.092 -28.179 4.331  1.695  -1.721 C13 A1EF4 19 
A1EF4 C14 C15 C  0 1 Y N N N N N -20.227 22.589 -24.689 1.509  -0.929 -0.129 C14 A1EF4 20 
A1EF4 C15 C16 C  0 1 Y N N N N N -21.037 23.516 -24.058 0.240  -0.664 0.344  C15 A1EF4 21 
A1EF4 C16 C17 C  0 1 Y N N N N N -24.255 25.474 -21.526 -2.701 0.927  -0.280 C16 A1EF4 22 
A1EF4 C17 C18 C  0 1 N N N N N N -23.848 26.808 -22.048 -1.863 2.028  -0.784 C17 A1EF4 23 
A1EF4 C18 C19 C  0 1 Y N N N N N -24.986 25.412 -20.339 -3.821 0.508  -1.005 C18 A1EF4 24 
A1EF4 F   F1  F  0 1 N N N N N N -24.259 21.959 -24.397 0.873  2.299  2.366  F   A1EF4 25 
A1EF4 O2  O4  O  0 1 N N N N N N -24.119 27.846 -21.458 -2.100 2.553  -2.002 O2  A1EF4 26 
A1EF4 CL  CL1 CL 0 0 N N N N N N -20.304 24.932 -23.375 -1.087 -1.688 -0.108 CL  A1EF4 27 
A1EF4 H1  H1  H  0 1 N N N N N N -22.602 20.315 -25.506 3.181  1.618  1.360  H1  A1EF4 28 
A1EF4 H2  H2  H  0 1 N N N N N N -24.025 22.139 -22.144 -2.928 -1.245 2.321  H2  A1EF4 29 
A1EF4 H3  H3  H  0 1 N N N N N N -25.313 22.056 -20.052 -4.893 -1.963 1.037  H3  A1EF4 30 
A1EF4 H4  H4  H  0 1 N N N N N N -23.388 25.161 -23.981 -1.383 1.165  2.496  H4  A1EF4 31 
A1EF4 H5  H5  H  0 1 N N N N N N -27.351 25.130 -17.347 -5.822 -2.894 -0.584 H5  A1EF4 32 
A1EF4 H6  H6  H  0 1 N N N N N N -26.058 26.121 -18.105 -6.831 -1.723 0.299  H6  A1EF4 33 
A1EF4 H7  H7  H  0 1 N N N N N N -27.494 25.630 -19.066 -7.292 -2.236 -1.342 H7  A1EF4 34 
A1EF4 H8  H8  H  0 1 N N N N N N -16.967 19.537 -24.398 4.736  -2.497 1.896  H8  A1EF4 35 
A1EF4 H9  H9  H  0 1 N N N N N N -17.642 21.195 -24.255 3.339  -2.864 0.856  H9  A1EF4 36 
A1EF4 H10 H10 H  0 1 N N N N N N -18.490 19.810 -23.487 4.925  -3.590 0.503  H10 A1EF4 37 
A1EF4 H11 H11 H  0 1 N N N N N N -21.103 19.474 -29.065 5.152  2.053  -2.343 H11 A1EF4 38 
A1EF4 H12 H12 H  0 1 N N N N N N -22.249 19.760 -27.712 3.437  1.575  -2.333 H12 A1EF4 39 
A1EF4 H13 H13 H  0 1 N N N N N N -21.403 21.146 -28.480 4.135  2.418  -0.929 H13 A1EF4 40 
A1EF4 H14 H14 H  0 1 N N N N N N -19.163 22.759 -24.760 1.676  -1.774 -0.781 H14 A1EF4 41 
A1EF4 H15 H15 H  0 1 N N N N N N -25.253 26.322 -19.821 -4.077 0.995  -1.934 H15 A1EF4 42 
A1EF4 H16 H16 H  0 1 N N N N N N -23.776 28.586 -21.945 -1.524 3.274  -2.289 H16 A1EF4 43 
# 
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 
A1EF4 C13 C12 SING N N 1  
A1EF4 O1  C12 SING Y N 2  
A1EF4 O1  N1  SING Y N 3  
A1EF4 C12 C9  DOUB Y N 4  
A1EF4 N1  C10 DOUB Y N 5  
A1EF4 C9  C10 SING Y N 6  
A1EF4 C9  C8  SING N N 7  
A1EF4 C10 C11 SING N N 8  
A1EF4 C8  C7  DOUB Y N 9  
A1EF4 C8  C14 SING Y N 10 
A1EF4 C7  C6  SING Y N 11 
A1EF4 C14 C15 DOUB Y N 12 
A1EF4 C6  F   SING N N 13 
A1EF4 C6  C5  DOUB Y N 14 
A1EF4 C15 C5  SING Y N 15 
A1EF4 C15 CL  SING N N 16 
A1EF4 C5  N   SING N N 17 
A1EF4 N   C4  SING N N 18 
A1EF4 O3  C17 DOUB N N 19 
A1EF4 C4  C3  DOUB Y N 20 
A1EF4 C4  C16 SING Y N 21 
A1EF4 C17 C16 SING N N 22 
A1EF4 C17 O2  SING N N 23 
A1EF4 C3  C2  SING Y N 24 
A1EF4 C16 C18 DOUB Y N 25 
A1EF4 C2  C1  DOUB Y N 26 
A1EF4 C18 C1  SING Y N 27 
A1EF4 C1  O   SING N N 28 
A1EF4 O   C   SING N N 29 
A1EF4 C7  H1  SING N N 30 
A1EF4 C3  H2  SING N N 31 
A1EF4 C2  H3  SING N N 32 
A1EF4 N   H4  SING N N 33 
A1EF4 C   H5  SING N N 34 
A1EF4 C   H6  SING N N 35 
A1EF4 C   H7  SING N N 36 
A1EF4 C11 H8  SING N N 37 
A1EF4 C11 H9  SING N N 38 
A1EF4 C11 H10 SING N N 39 
A1EF4 C13 H11 SING N N 40 
A1EF4 C13 H12 SING N N 41 
A1EF4 C13 H13 SING N N 42 
A1EF4 C14 H14 SING N N 43 
A1EF4 C18 H15 SING N N 44 
A1EF4 O2  H16 SING N N 45 
# 
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 
A1EF4 InChI            InChI                1.06  "InChI=1S/C19H16ClFN2O4/c1-9-17(10(2)27-23-9)11-6-14(20)18(15(21)7-11)22-16-5-4-12(26-3)8-13(16)19(24)25/h4-8,22H,1-3H3,(H,24,25)" 
A1EF4 InChIKey         InChI                1.06  LPUCIEIAOLPFAI-UHFFFAOYSA-N                                                                                                        
A1EF4 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Nc2c(F)cc(cc2Cl)c3c(C)onc3C)c(c1)C(O)=O"                                                                                  
A1EF4 SMILES           CACTVS               3.385 "COc1ccc(Nc2c(F)cc(cc2Cl)c3c(C)onc3C)c(c1)C(O)=O"                                                                                  
A1EF4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccc(cc3C(=O)O)OC)F"                                                                                
A1EF4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccc(cc3C(=O)O)OC)F"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EF4 
_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-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoranyl-phenyl]amino]-5-methoxy-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 
A1EF4 "Create component" 2024-11-22 PDBC 
A1EF4 "Initial release"  2025-09-03 RCSB 
# 
