data_G12
# 
_chem_comp.id                                    G12 
_chem_comp.name                                  3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H6 Br2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3,8-DIBROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        333.961 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G12 
_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        ? 
_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 
G12 BR2  BR2  BR 0 0 N N N 20.650 8.471  20.916 -3.894 -0.297 -0.003 BR2  G12 1  
G12 C9   C9   C  0 1 N N N 21.692 7.938  19.427 -2.019 -0.055 0.002  C9   G12 2  
G12 C8   C8   C  0 1 N N N 22.621 6.774  19.465 -1.161 -1.175 -0.001 C8   G12 3  
G12 O15  O15  O  0 1 N N N 22.787 6.088  20.498 -1.644 -2.293 -0.007 O15  G12 4  
G12 O7   O7   O  0 1 N N N 23.314 6.442  18.337 0.175  -1.040 0.001  O7   G12 5  
G12 C10  C10  C  0 1 N N N 21.551 8.693  18.173 -1.493 1.199  0.003  C10  G12 6  
G12 C13  C13  C  0 1 N N N 20.618 9.867  18.082 -2.387 2.412  0.001  C13  G12 7  
G12 C5   C5   C  0 1 Y N N 22.354 8.248  17.019 -0.036 1.338  0.006  C5   G12 8  
G12 C6   C6   C  0 1 Y N N 23.193 7.145  17.166 0.760  0.177  0.007  C6   G12 9  
G12 C4   C4   C  0 1 Y N N 23.939 6.712  16.090 2.142  0.299  0.009  C4   G12 10 
G12 BR1  BR1  BR 0 0 N N N 25.061 5.204  16.311 3.231  -1.247 0.003  BR1  G12 11 
G12 C1   C1   C  0 1 Y N N 22.267 8.913  15.806 0.567  2.601  0.007  C1   G12 12 
G12 C2   C2   C  0 1 Y N N 23.018 8.470  14.731 1.929  2.703  0.010  C2   G12 13 
G12 C3   C3   C  0 1 Y N N 23.853 7.371  14.882 2.722  1.558  0.014  C3   G12 14 
G12 O11  O11  O  0 1 N N N 24.583 6.936  13.845 4.075  1.676  0.016  O11  G12 15 
G12 H131 1H13 H  0 0 N N N 20.390 10.234 19.094 -3.430 2.095  -0.001 H131 G12 16 
G12 H132 2H13 H  0 0 N N N 21.094 10.669 17.500 -2.190 3.010  0.891  H132 G12 17 
G12 H133 3H13 H  0 0 N N N 19.686 9.557  17.586 -2.187 3.009  -0.889 H133 G12 18 
G12 H1   H1   H  0 1 N N N 21.618 9.770  15.700 -0.043 3.492  0.005  H1   G12 19 
G12 H2   H2   H  0 1 N N N 22.955 8.977  13.779 2.394  3.677  0.010  H2   G12 20 
G12 HO11 HO11 H  0 0 N N N 24.023 6.833  13.084 4.468  1.713  -0.866 HO11 G12 21 
# 
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 
G12 BR2 C9   SING N N 1  
G12 C9  C10  DOUB N N 2  
G12 C9  C8   SING N N 3  
G12 C8  O7   SING N N 4  
G12 C8  O15  DOUB N N 5  
G12 O7  C6   SING N N 6  
G12 C10 C5   SING N N 7  
G12 C10 C13  SING N N 8  
G12 C13 H131 SING N N 9  
G12 C13 H132 SING N N 10 
G12 C13 H133 SING N N 11 
G12 C5  C1   DOUB Y N 12 
G12 C5  C6   SING Y N 13 
G12 C6  C4   DOUB Y N 14 
G12 C4  C3   SING Y N 15 
G12 C4  BR1  SING N N 16 
G12 C1  C2   SING Y N 17 
G12 C1  H1   SING N N 18 
G12 C2  C3   DOUB Y N 19 
G12 C2  H2   SING N N 20 
G12 C3  O11  SING N N 21 
G12 O11 HO11 SING N N 22 
# 
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 
G12 SMILES           ACDLabs              10.04 Brc2c(O)ccc1c2OC(=O)C(Br)=C1C                                            
G12 InChI            InChI                1.02b InChI=1/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3 
G12 InChIKey         InChI                1.02b MSOLROYRAHCJNK-UHFFFAOYAH                                                
G12 SMILES_CANONICAL CACTVS               3.341 CC1=C(Br)C(=O)Oc2c(Br)c(O)ccc12                                          
G12 SMILES           CACTVS               3.341 CC1=C(Br)C(=O)Oc2c(Br)c(O)ccc12                                          
G12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)Oc2c1ccc(c2Br)O)Br                                            
G12 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)Oc2c1ccc(c2Br)O)Br                                            
# 
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 
G12 "SYSTEMATIC NAME" ACDLabs              10.04 3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one 
G12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,8-dibromo-7-hydroxy-4-methyl-chromen-2-one    
# 
