data_WH0
# 
_chem_comp.id                                    WH0 
_chem_comp.name                                  "[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 F2 I2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-03 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        554.065 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WH0 
_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        8WGU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
WH0 CAA C1  C 0 1 Y N N N N N -21.699 1.168  -8.365  -3.087 -1.040 -1.655 CAA WH0 1  
WH0 CAC C2  C 0 1 Y N N N N N -22.260 0.493  -7.351  -2.527 -1.331 -0.448 CAC WH0 2  
WH0 CAD C3  C 0 1 Y N N N N N -22.325 -0.782 -7.744  -3.534 -0.950 0.562  CAD WH0 3  
WH0 CAE C4  C 0 1 Y N N N N N -21.753 -0.840 -8.965  -4.625 -0.456 -0.166 CAE WH0 4  
WH0 CAF C5  C 0 1 N N N N N N -22.755 1.055  -6.225  -1.196 -1.905 -0.202 CAF WH0 5  
WH0 CAG C6  C 0 1 Y N N N N N -22.340 0.718  -4.920  -0.014 -1.024 -0.129 CAG WH0 6  
WH0 CAH C7  C 0 1 Y N N N N N -23.061 1.324  -3.871  -0.170 0.364  -0.175 CAH WH0 7  
WH0 CAI C8  C 0 1 Y N N N N N -21.287 -0.153 -4.610  1.265  -1.576 -0.009 CAI WH0 8  
WH0 CAJ C9  C 0 1 Y N N N N N -22.764 1.084  -2.515  0.935  1.183  -0.107 CAJ WH0 9  
WH0 CAK C10 C 0 1 Y N N N N N -20.968 -0.408 -3.270  2.365  -0.751 0.059  CAK WH0 10 
WH0 CAL C11 C 0 1 Y N N N N N -21.711 0.206  -2.259  2.206  0.630  0.007  CAL WH0 11 
WH0 CAQ C12 C 0 1 Y N N N N N -22.785 -1.895 -7.176  -3.580 -0.992 1.954  CAQ WH0 12 
WH0 CAR C13 C 0 1 Y N N N N N -22.689 -3.099 -7.849  -4.706 -0.544 2.614  CAR WH0 13 
WH0 CAS C14 C 0 1 Y N N N N N -21.631 -1.980 -9.640  -5.753 -0.009 0.517  CAS WH0 14 
WH0 CAT C15 C 0 1 Y N N N N N -22.088 -3.156 -9.089  -5.787 -0.056 1.896  CAT WH0 15 
WH0 CAU C16 C 0 1 N N N N N N -21.409 2.652  -8.446  -2.427 -1.260 -2.992 CAU WH0 16 
WH0 CAV C17 C 0 1 N N N N N N -21.795 3.147  -9.844  -2.766 -2.662 -3.503 CAV WH0 17 
WH0 FAW F1  F 0 1 N N N N N N -23.348 -1.898 -5.976  -2.527 -1.469 2.654  FAW WH0 18 
WH0 FAX F2  F 0 1 N N N N N N -21.056 -2.027 -10.862 -6.813 0.470  -0.169 FAX WH0 19 
WH0 IAN I1  I 0 1 N N N N N N -23.877 2.001  -0.925  0.702  3.263  -0.176 IAN WH0 20 
WH0 IAP I2  I 0 1 N N N N N N -19.379 -1.730 -2.742  4.282  -1.576 0.240  IAP WH0 21 
WH0 OAB O1  O 0 1 Y N N N N N -21.383 0.394  -9.308  -4.313 -0.535 -1.476 OAB WH0 22 
WH0 OAM O2  O 0 1 N N N N N N -23.661 1.876  -6.341  -1.070 -3.107 -0.058 OAM WH0 23 
WH0 OAO O3  O 0 1 N N N N N N -21.379 -0.062 -0.961  3.293  1.439  0.074  OAO WH0 24 
WH0 H1  H1  H 0 1 N N N N N N -23.870 1.996  -4.116  -1.157 0.794  -0.264 H1  WH0 25 
WH0 H2  H2  H 0 1 N N N N N N -20.724 -0.626 -5.401  1.389  -2.648 0.032  H2  WH0 26 
WH0 H3  H3  H 0 1 N N N N N N -23.086 -3.998 -7.402  -4.746 -0.576 3.693  H3  WH0 27 
WH0 H4  H4  H 0 1 N N N N N N -21.979 -4.095 -9.612  -6.665 0.292  2.421  H4  WH0 28 
WH0 H5  H5  H 0 1 N N N N N N -20.338 2.831  -8.272  -2.789 -0.517 -3.703 H5  WH0 29 
WH0 H6  H6  H 0 1 N N N N N N -21.998 3.187  -7.687  -1.347 -1.164 -2.885 H6  WH0 30 
WH0 H7  H7  H 0 1 N N N N N N -21.591 4.225  -9.921  -2.405 -3.405 -2.793 H7  WH0 31 
WH0 H8  H8  H 0 1 N N N N N N -21.205 2.607  -10.600 -3.847 -2.758 -3.611 H8  WH0 32 
WH0 H9  H9  H 0 1 N N N N N N -22.866 2.964  -10.015 -2.289 -2.821 -4.470 H9  WH0 33 
WH0 H10 H10 H 0 1 N N N N N N -21.959 0.416  -0.380  3.538  1.695  0.974  H10 WH0 34 
# 
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 
WH0 FAX CAS SING N N 1  
WH0 CAV CAU SING N N 2  
WH0 CAS CAT DOUB Y N 3  
WH0 CAS CAE SING Y N 4  
WH0 OAB CAE SING Y N 5  
WH0 OAB CAA SING Y N 6  
WH0 CAT CAR SING Y N 7  
WH0 CAE CAD DOUB Y N 8  
WH0 CAU CAA SING N N 9  
WH0 CAA CAC DOUB Y N 10 
WH0 CAR CAQ DOUB Y N 11 
WH0 CAD CAC SING Y N 12 
WH0 CAD CAQ SING Y N 13 
WH0 CAC CAF SING N N 14 
WH0 CAQ FAW SING N N 15 
WH0 OAM CAF DOUB N N 16 
WH0 CAF CAG SING N N 17 
WH0 CAG CAI DOUB Y N 18 
WH0 CAG CAH SING Y N 19 
WH0 CAI CAK SING Y N 20 
WH0 CAH CAJ DOUB Y N 21 
WH0 CAK IAP SING N N 22 
WH0 CAK CAL DOUB Y N 23 
WH0 CAJ CAL SING Y N 24 
WH0 CAJ IAN SING N N 25 
WH0 CAL OAO SING N N 26 
WH0 CAH H1  SING N N 27 
WH0 CAI H2  SING N N 28 
WH0 CAR H3  SING N N 29 
WH0 CAT H4  SING N N 30 
WH0 CAU H5  SING N N 31 
WH0 CAU H6  SING N N 32 
WH0 CAV H7  SING N N 33 
WH0 CAV H8  SING N N 34 
WH0 CAV H9  SING N N 35 
WH0 OAO H10 SING N N 36 
# 
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 
WH0 InChI            InChI                1.06  "InChI=1S/C17H10F2I2O3/c1-2-12-14(13-8(18)3-4-9(19)17(13)24-12)15(22)7-5-10(20)16(23)11(21)6-7/h3-6,23H,2H2,1H3" 
WH0 InChIKey         InChI                1.06  FBPUWOHFAQANOC-UHFFFAOYSA-N                                                                                      
WH0 SMILES_CANONICAL CACTVS               3.385 "CCc1oc2c(F)ccc(F)c2c1C(=O)c3cc(I)c(O)c(I)c3"                                                                    
WH0 SMILES           CACTVS               3.385 "CCc1oc2c(F)ccc(F)c2c1C(=O)c3cc(I)c(O)c(I)c3"                                                                    
WH0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c2c(ccc(c2o1)F)F)C(=O)c3cc(c(c(c3)I)O)I"                                                                  
WH0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c2c(ccc(c2o1)F)F)C(=O)c3cc(c(c(c3)I)O)I"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           WH0 
_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        "[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WH0 "Create component" 2023-10-03 PDBJ 
WH0 "Initial release"  2024-05-15 RCSB 
# 
