data_789
# 
_chem_comp.id                                    789 
_chem_comp.name                                  3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 Br O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-13 
_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                        317.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     789 
_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        1ZAF 
_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 
789 C1   C1   C  0 1 Y N N 33.462 36.316 35.954 -4.460 0.859  -0.060 C1   789 1  
789 C2   C2   C  0 1 Y N N 32.816 35.635 37.042 -3.331 1.684  -0.095 C2   789 2  
789 C3   C3   C  0 1 Y N N 31.542 36.130 37.456 -2.070 1.124  -0.064 C3   789 3  
789 C4   C4   C  0 1 Y N N 30.933 37.225 36.851 -1.919 -0.275 0.003  C4   789 4  
789 C5   C5   C  0 1 Y N N 31.583 37.908 35.758 -3.049 -1.085 0.037  C5   789 5  
789 C6   C6   C  0 1 Y N N 32.860 37.445 35.308 -4.313 -0.516 0.005  C6   789 6  
789 C10  C10  C  0 1 N N N 30.661 35.702 38.468 -0.699 1.705  -0.080 C10  789 7  
789 C11  C11  C  0 1 N N N 29.435 36.580 38.485 0.242  0.565  -0.029 C11  789 8  
789 C12  C12  C  0 1 N N N 29.639 37.555 37.439 -0.476 -0.584 0.023  C12  789 9  
789 C13  C13  C  0 1 Y N N 28.242 36.459 39.420 1.718  0.663  -0.028 C13  789 10 
789 C15  C15  C  0 1 Y N N 26.915 36.745 38.934 2.379  1.270  1.042  C15  789 11 
789 C16  C16  C  0 1 Y N N 25.771 36.653 39.782 3.755  1.355  1.041  C16  789 12 
789 C17  C17  C  0 1 Y N N 25.956 36.266 41.138 4.483  0.847  -0.027 C17  789 13 
789 C18  C18  C  0 1 Y N N 27.257 35.968 41.657 3.830  0.243  -1.092 C18  789 14 
789 C19  C19  C  0 1 Y N N 28.402 36.065 40.797 2.454  0.149  -1.097 C19  789 15 
789 O24  O24  O  0 1 N N N 24.849 36.183 41.942 5.839  0.938  -0.026 O24  789 16 
789 O25  O25  O  0 1 N N N 30.864 34.750 39.220 -0.411 2.883  -0.128 O25  789 17 
789 O26  O26  O  0 1 N N N 34.692 35.886 35.514 -5.701 1.407  -0.091 O26  789 18 
789 BR29 BR29 BR 0 0 N N N 28.545 38.988 36.862 0.261  -2.323 0.109  BR29 789 19 
789 H2   H2   H  0 1 N N N 33.274 34.785 37.526 -3.445 2.757  -0.147 H2   789 20 
789 H5   H5   H  0 1 N N N 31.112 38.757 35.286 -2.942 -2.159 0.088  H5   789 21 
789 H6   H6   H  0 1 N N N 33.364 37.940 34.491 -5.188 -1.148 0.032  H6   789 22 
789 H15  H15  H  0 1 N N N 26.784 37.036 37.902 1.813  1.669  1.870  H15  789 23 
789 H16  H16  H  0 1 N N N 24.784 36.873 39.402 4.267  1.824  1.869  H16  789 24 
789 H18  H18  H  0 1 N N N 27.376 35.672 42.689 4.400  -0.154 -1.919 H18  789 25 
789 H19  H19  H  0 1 N N N 29.386 35.842 41.183 1.947  -0.320 -1.926 H19  789 26 
789 H24  H24  H  0 1 N N N 25.119 36.164 42.853 6.064  1.774  -0.456 H24  789 27 
789 H26  H26  H  0 1 N N N 34.674 35.787 34.569 -5.960 1.564  0.828  H26  789 28 
# 
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 
789 C1  C2   DOUB Y N 1  
789 C1  C6   SING Y N 2  
789 C1  O26  SING N N 3  
789 C2  C3   SING Y N 4  
789 C2  H2   SING N N 5  
789 C3  C4   DOUB Y N 6  
789 C3  C10  SING N N 7  
789 C4  C5   SING Y N 8  
789 C4  C12  SING N N 9  
789 C5  C6   DOUB Y N 10 
789 C5  H5   SING N N 11 
789 C6  H6   SING N N 12 
789 C10 C11  SING N N 13 
789 C10 O25  DOUB N N 14 
789 C11 C12  DOUB N N 15 
789 C11 C13  SING N N 16 
789 C12 BR29 SING N N 17 
789 C13 C15  SING Y N 18 
789 C13 C19  DOUB Y N 19 
789 C15 C16  DOUB Y N 20 
789 C15 H15  SING N N 21 
789 C16 C17  SING Y N 22 
789 C16 H16  SING N N 23 
789 C17 C18  DOUB Y N 24 
789 C17 O24  SING N N 25 
789 C18 C19  SING Y N 26 
789 C18 H18  SING N N 27 
789 C19 H19  SING N N 28 
789 O24 H24  SING N N 29 
789 O26 H26  SING N N 30 
# 
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 
789 SMILES           ACDLabs              10.04 BrC=2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3                                                    
789 InChI            InChI                1.02b InChI=1/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H 
789 InChIKey         InChI                1.02b DHPCBFMFERFZLR-UHFFFAOYAC                                                              
789 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O                                                     
789 SMILES           CACTVS               3.341 Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O                                                     
789 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O                                                     
789 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)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 
789 "SYSTEMATIC NAME" ACDLabs              10.04 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one 
789 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)inden-1-one     
# 
