data_4HY
# 
_chem_comp.id                                    4HY 
_chem_comp.name                                  "[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H9 I3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        621.932 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4HY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NQ0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
4HY C1   C1   C 0 1 Y N N 53.972 16.347 114.414 0.003  -1.521 2.531  C1   4HY 1  
4HY C2   C2   C 0 1 Y N N 54.532 12.160 117.308 -0.002 1.672  -0.920 C2   4HY 2  
4HY C3   C3   C 0 1 Y N N 54.377 16.489 115.811 1.201  -0.932 2.171  C3   4HY 3  
4HY C4   C4   C 0 1 Y N N 55.068 11.540 118.412 0.001  0.336  -1.294 C4   4HY 4  
4HY C5   C5   C 0 1 Y N N 54.885 15.369 116.507 1.203  0.250  1.456  C5   4HY 5  
4HY C6   C6   C 0 1 Y N N 54.314 10.679 119.191 -0.008 -0.005 -2.633 C6   4HY 6  
4HY C7   C7   C 0 1 Y N N 55.005 14.123 115.882 0.002  0.846  1.100  C7   4HY 7  
4HY C8   C8   C 0 1 Y N N 52.954 10.418 118.847 -0.010 0.986  -3.602 C8   4HY 8  
4HY C9   C9   C 0 1 Y N N 54.625 13.998 114.512 -1.198 0.252  1.462  C9   4HY 9  
4HY C10  C10  C 0 1 Y N N 52.380 11.057 117.719 -0.007 2.321  -3.228 C10  4HY 10 
4HY C11  C11  C 0 1 Y N N 54.098 15.142 113.777 -1.195 -0.932 2.172  C11  4HY 11 
4HY C12  C12  C 0 1 Y N N 53.171 11.933 116.946 -0.003 2.664  -1.890 C12  4HY 12 
4HY C13  C13  C 0 1 N N N 53.332 17.505 113.701 0.004  -2.811 3.310  C13  4HY 13 
4HY C14  C14  C 0 1 N N N 54.289 18.495 112.951 0.008  -2.506 4.786  C14  4HY 14 
4HY I1   I1   I 0 1 N N N 55.553 15.557 118.529 3.019  1.141  0.911  I1   4HY 15 
4HY I2   I2   I 0 1 N N N 55.160 9.812  120.889 -0.012 -2.023 -3.198 I2   4HY 16 
4HY I3   I3   I 0 1 N N N 54.911 12.125 113.578 -3.015 1.148  0.926  I3   4HY 17 
4HY O3   O3   O 0 1 N N N 55.442 18.091 112.669 0.010  -1.359 5.166  O3   4HY 18 
4HY O2   O2   O 0 1 N N N 55.411 12.974 116.557 0.001  2.009  0.396  O2   4HY 19 
4HY O1   O1   O 0 1 N N N 52.223 9.494  119.604 -0.013 0.649  -4.920 O1   4HY 20 
4HY O4   O4   O 0 1 N N N 53.818 19.628 112.684 0.009  -3.509 5.678  O4   4HY 21 
4HY HC31 1HC3 H 0 0 N N N 54.299 17.451 116.345 2.136  -1.396 2.449  HC31 4HY 22 
4HY HC41 1HC4 H 0 0 N N N 56.120 11.737 118.677 0.002  -0.435 -0.539 HC41 4HY 23 
4HY H101 1H10 H 0 0 N N N 51.327 10.874 117.445 -0.009 3.094  -3.983 H101 4HY 24 
4HY H111 1H11 H 0 0 N N N 53.789 15.095 112.719 -2.129 -1.395 2.454  H111 4HY 25 
4HY H121 1H12 H 0 0 N N N 52.730 12.435 116.068 -0.001 3.704  -1.599 H121 4HY 26 
4HY H131 1H13 H 0 0 N N N 52.693 18.075 114.415 0.892  -3.389 3.056  H131 4HY 27 
4HY H132 2H13 H 0 0 N N N 52.560 17.125 112.992 -0.887 -3.387 3.060  H132 4HY 28 
4HY HO11 1HO1 H 0 0 N N N 51.318 9.320  119.375 0.911  0.579  -5.193 HO11 4HY 29 
4HY HO41 1HO4 H 0 0 N N N 54.398 20.228 112.230 0.011  -3.313 6.625  HO41 4HY 30 
# 
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 
4HY C1  C3   DOUB Y N 1  
4HY C1  C11  SING Y N 2  
4HY C1  C13  SING N N 3  
4HY C2  C4   DOUB Y N 4  
4HY C2  C12  SING Y N 5  
4HY C2  O2   SING N N 6  
4HY C3  C5   SING Y N 7  
4HY C3  HC31 SING N N 8  
4HY C4  C6   SING Y N 9  
4HY C4  HC41 SING N N 10 
4HY C5  C7   DOUB Y N 11 
4HY C5  I1   SING N N 12 
4HY C6  C8   DOUB Y N 13 
4HY C6  I2   SING N N 14 
4HY C7  C9   SING Y N 15 
4HY C7  O2   SING N N 16 
4HY C8  C10  SING Y N 17 
4HY C8  O1   SING N N 18 
4HY C9  C11  DOUB Y N 19 
4HY C9  I3   SING N N 20 
4HY C10 C12  DOUB Y N 21 
4HY C10 H101 SING N N 22 
4HY C11 H111 SING N N 23 
4HY C12 H121 SING N N 24 
4HY C13 C14  SING N N 25 
4HY C13 H131 SING N N 26 
4HY C13 H132 SING N N 27 
4HY C14 O3   DOUB N N 28 
4HY C14 O4   SING N N 29 
4HY O1  HO11 SING N N 30 
4HY O4  HO41 SING N N 31 
# 
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 
4HY SMILES           ACDLabs              10.04 Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O                                                                            
4HY InChI            InChI                1.02b InChI=1/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)/f/h19H 
4HY InChIKey         InChI                1.02b UOWZUVNAGUAEQC-LILDFLRNCN                                                                                     
4HY SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1                                                                        
4HY SMILES           CACTVS               3.341 OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1                                                                        
4HY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O                                                                          
4HY SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
4HY "SYSTEMATIC NAME" ACDLabs              10.04 "[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid"       
4HY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]ethanoic acid" 
# 
