data_A1IYE
# 
_chem_comp.id                                    A1IYE 
_chem_comp.name                                  "2-[3-[(2~{R})-3-(4-bromophenyl)-4-oxidanyl-5-oxidanylidene-2~{H}-furan-2-yl]phenoxy]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 Br O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        405.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYE 
_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        9HX2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IYE CAA  C1  C  0 1 Y N N N N N 16.605 70.291 9.252  1.729  -0.713 0.242  CAA  A1IYE 1  
A1IYE CAB  C2  C  0 1 Y N N N N N 18.080 70.606 9.491  1.969  0.059  1.383  CAB  A1IYE 2  
A1IYE CAC  C3  C  0 1 Y N N N N N 18.950 69.650 9.718  2.340  1.380  1.252  CAC  A1IYE 3  
A1IYE CAD  C4  C  0 1 Y N N N N N 18.485 68.201 9.739  2.476  1.943  -0.007 CAD  A1IYE 4  
A1IYE CAE  C5  C  0 1 Y N N N N N 17.217 67.913 9.528  2.240  1.184  -1.141 CAE  A1IYE 5  
A1IYE CAF  C6  C  0 1 Y N N N N N 16.213 69.033 9.263  1.868  -0.138 -1.026 CAF  A1IYE 6  
A1IYE CAH  C7  C  0 1 N N N N N N 15.717 71.514 8.986  1.338  -2.126 0.374  CAH  A1IYE 7  
A1IYE CAI  C8  C  0 1 N N N N N N 14.329 71.180 8.671  2.053  -3.202 -0.026 CAI  A1IYE 8  
A1IYE CAJ  C9  C  0 1 N N N N N N 13.620 72.478 8.398  1.305  -4.420 0.291  CAJ  A1IYE 9  
A1IYE CAL  C10 C  0 1 N N R N N N 15.844 72.994 8.813  0.063  -2.656 0.987  CAL  A1IYE 10 
A1IYE CAO  C11 C  0 1 Y N N N N N 16.949 73.187 7.788  -1.132 -2.142 0.226  CAO  A1IYE 11 
A1IYE CAP  C12 C  0 1 Y N N N N N 16.981 72.303 6.545  -1.570 -2.809 -0.903 CAP  A1IYE 12 
A1IYE CAQ  C13 C  0 1 Y N N N N N 17.945 72.449 5.664  -2.669 -2.343 -1.601 CAQ  A1IYE 13 
A1IYE CAR  C14 C  0 1 Y N N N N N 19.037 73.492 5.887  -3.332 -1.210 -1.171 CAR  A1IYE 14 
A1IYE CAS  C15 C  0 1 Y N N N N N 19.015 74.246 6.967  -2.894 -0.539 -0.038 CAS  A1IYE 15 
A1IYE CAT  C16 C  0 1 Y N N N N N 17.898 74.075 7.993  -1.791 -1.008 0.660  CAT  A1IYE 16 
A1IYE CAV  C17 C  0 1 N N N N N N 20.785 75.528 6.072  -4.673 1.001  -0.381 CAV  A1IYE 17 
A1IYE CAW  C18 C  0 1 N N N N N N 20.568 77.006 5.762  -5.262 2.243  0.237  CAW  A1IYE 18 
A1IYE OAK  O1  O  0 1 N N N N N N 14.567 73.590 8.442  0.137  -4.105 0.882  OAK  A1IYE 19 
A1IYE OAM  O2  O  0 1 N N N N N N 12.263 72.601 8.087  1.681  -5.551 0.051  OAM  A1IYE 20 
A1IYE OAN  O3  O  0 1 N N N N N N 13.661 69.948 8.707  3.272  -3.160 -0.626 OAN  A1IYE 21 
A1IYE OAU  O4  O  0 1 N N N N N N 20.011 75.202 7.191  -3.545 0.576  0.387  OAU  A1IYE 22 
A1IYE OAX  O5  O  0 1 N N N N N N 21.229 77.568 4.849  -4.766 2.716  1.233  OAX  A1IYE 23 
A1IYE OAY  O6  O  0 1 N N N N N N 19.720 77.658 6.425  -6.336 2.824  -0.319 OAY  A1IYE 24 
A1IYE BRAG BR1 BR 0 0 N N N N N N 19.775 66.793 10.076 2.985  3.756  -0.176 BRAG A1IYE 25 
A1IYE H1   H1  H  0 1 N N N N N N 18.413 71.633 9.473  1.863  -0.379 2.365  H1   A1IYE 26 
A1IYE H2   H2  H  0 1 N N N N N N 19.989 69.890 9.889  2.526  1.977  2.132  H2   A1IYE 27 
A1IYE H3   H3  H  0 1 N N N N N N 16.887 66.885 9.542  2.346  1.630  -2.119 H3   A1IYE 28 
A1IYE H4   H4  H  0 1 N N N N N N 15.176 68.792 9.084  1.685  -0.729 -1.911 H4   A1IYE 29 
A1IYE H5   H5  H  0 1 N N N N N N 16.179 73.429 9.766  -0.002 -2.356 2.033  H5   A1IYE 30 
A1IYE H6   H6  H  0 1 N N N N N N 16.213 71.559 6.390  -1.052 -3.694 -1.241 H6   A1IYE 31 
A1IYE H7   H7  H  0 1 N N N N N N 17.965 71.829 4.780  -3.010 -2.865 -2.482 H7   A1IYE 32 
A1IYE H8   H8  H  0 1 N N N N N N 19.827 73.612 5.160  -4.190 -0.846 -1.716 H8   A1IYE 33 
A1IYE H9   H9  H  0 1 N N N N N N 17.887 74.682 8.886  -1.451 -0.491 1.545  H9   A1IYE 34 
A1IYE H10  H10 H  0 1 N N N N N N 20.474 74.917 5.212  -5.423 0.210  -0.393 H10  A1IYE 35 
A1IYE H11  H11 H  0 1 N N N N N N 21.848 75.344 6.287  -4.357 1.217  -1.401 H11  A1IYE 36 
A1IYE H12  H12 H  0 1 N N N N N N 14.284 69.255 8.893  3.634  -4.030 -0.842 H12  A1IYE 37 
A1IYE H13  H13 H  0 1 N N N N N N 19.698 78.556 6.116  -6.678 3.619  0.113  H13  A1IYE 38 
# 
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 
A1IYE OAX CAW  DOUB N N 1  
A1IYE CAQ CAR  DOUB Y N 2  
A1IYE CAQ CAP  SING Y N 3  
A1IYE CAW CAV  SING N N 4  
A1IYE CAW OAY  SING N N 5  
A1IYE CAR CAS  SING Y N 6  
A1IYE CAV OAU  SING N N 7  
A1IYE CAP CAO  DOUB Y N 8  
A1IYE CAS OAU  SING N N 9  
A1IYE CAS CAT  DOUB Y N 10 
A1IYE CAO CAT  SING Y N 11 
A1IYE CAO CAL  SING N N 12 
A1IYE OAM CAJ  DOUB N N 13 
A1IYE CAJ OAK  SING N N 14 
A1IYE CAJ CAI  SING N N 15 
A1IYE OAK CAL  SING N N 16 
A1IYE CAI OAN  SING N N 17 
A1IYE CAI CAH  DOUB N N 18 
A1IYE CAL CAH  SING N N 19 
A1IYE CAH CAA  SING N N 20 
A1IYE CAA CAF  DOUB Y N 21 
A1IYE CAA CAB  SING Y N 22 
A1IYE CAF CAE  SING Y N 23 
A1IYE CAB CAC  DOUB Y N 24 
A1IYE CAE CAD  DOUB Y N 25 
A1IYE CAC CAD  SING Y N 26 
A1IYE CAD BRAG SING N N 27 
A1IYE CAB H1   SING N N 28 
A1IYE CAC H2   SING N N 29 
A1IYE CAE H3   SING N N 30 
A1IYE CAF H4   SING N N 31 
A1IYE CAL H5   SING N N 32 
A1IYE CAP H6   SING N N 33 
A1IYE CAQ H7   SING N N 34 
A1IYE CAR H8   SING N N 35 
A1IYE CAT H9   SING N N 36 
A1IYE CAV H10  SING N N 37 
A1IYE CAV H11  SING N N 38 
A1IYE OAN H12  SING N N 39 
A1IYE OAY H13  SING N N 40 
# 
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 
A1IYE InChI            InChI                1.06  "InChI=1S/C18H13BrO6/c19-12-6-4-10(5-7-12)15-16(22)18(23)25-17(15)11-2-1-3-13(8-11)24-9-14(20)21/h1-8,17,22H,9H2,(H,20,21)/t17-/m1/s1" 
A1IYE InChIKey         InChI                1.06  UWLVUUWPNDCOQR-QGZVFWFLSA-N                                                                                                            
A1IYE SMILES_CANONICAL CACTVS               3.385 "OC(=O)COc1cccc(c1)[C@H]2OC(=O)C(=C2c3ccc(Br)cc3)O"                                                                                    
A1IYE SMILES           CACTVS               3.385 "OC(=O)COc1cccc(c1)[CH]2OC(=O)C(=C2c3ccc(Br)cc3)O"                                                                                     
A1IYE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OCC(=O)O)[C@@H]2C(=C(C(=O)O2)O)c3ccc(cc3)Br"                                                                               
A1IYE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OCC(=O)O)C2C(=C(C(=O)O2)O)c3ccc(cc3)Br"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IYE 
_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-[3-[(2~{R})-3-(4-bromophenyl)-4-oxidanyl-5-oxidanylidene-2~{H}-furan-2-yl]phenoxy]ethanoic 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 
A1IYE "Create component" 2025-01-10 PDBE 
A1IYE "Initial release"  2025-05-14 RCSB 
# 
