data_HHF
# 
_chem_comp.id                                    HHF 
_chem_comp.name                                  3,7-dihydroxy-2-phenyl-4H-chromen-4-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-12 
_chem_comp.pdbx_modified_date                    2013-06-28 
_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                        254.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HHF 
_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        4FJ0 
_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 
HHF CAG CAG C 0 1 Y N N -16.395 14.672 10.790 -3.162 0.295  0.849  CAG HHF 1  
HHF CAE CAE C 0 1 Y N N -16.181 15.711 11.697 -4.482 -0.104 0.865  CAE HHF 2  
HHF CAD CAD C 0 1 Y N N -17.039 16.797 11.761 -4.903 -1.148 0.061  CAD HHF 3  
HHF CAF CAF C 0 1 Y N N -18.118 16.857 10.886 -4.003 -1.799 -0.765 CAF HHF 4  
HHF CAH CAH C 0 1 Y N N -18.322 15.823 9.958  -2.680 -1.411 -0.791 CAH HHF 5  
HHF CAN CAN C 0 1 Y N N -17.464 14.722 9.882  -2.250 -0.354 0.014  CAN HHF 6  
HHF CAP CAP C 0 1 N N N -17.655 13.633 8.993  -0.836 0.067  -0.009 CAP HHF 7  
HHF OAL OAL O 0 1 N N N -16.709 12.664 9.049  0.121  -0.873 0.077  OAL HHF 8  
HHF CAR CAR C 0 1 Y N N -16.826 11.537 8.327  1.435  -0.569 0.062  CAR HHF 9  
HHF CAK CAK C 0 1 Y N N -15.816 10.590 8.477  2.396  -1.566 0.153  CAK HHF 10 
HHF CAM CAM C 0 1 Y N N -15.895 9.402  7.758  3.739  -1.229 0.135  CAM HHF 11 
HHF OAB OAB O 0 1 N N N -14.909 8.466  7.885  4.679  -2.205 0.223  OAB HHF 12 
HHF CAI CAI C 0 1 Y N N -16.975 9.172  6.893  4.134  0.103  0.028  CAI HHF 13 
HHF CAJ CAJ C 0 1 Y N N -17.995 10.127 6.749  3.200  1.095  -0.061 CAJ HHF 14 
HHF CAS CAS C 0 1 Y N N -17.902 11.322 7.468  1.843  0.772  -0.045 CAS HHF 15 
HHF CAQ CAQ C 0 1 N N N -18.885 12.301 7.365  0.807  1.816  -0.140 CAQ HHF 16 
HHF OAA OAA O 0 1 N N N -19.869 12.149 6.620  1.102  2.996  -0.235 OAA HHF 17 
HHF CAO CAO C 0 1 N N N -18.763 13.448 8.159  -0.549 1.394  -0.122 CAO HHF 18 
HHF OAC OAC O 0 1 N N N -19.727 14.383 8.055  -1.553 2.308  -0.206 OAC HHF 19 
HHF H1  H1  H 0 1 N N N -15.731 13.820 10.787 -2.835 1.110  1.478  H1  HHF 20 
HHF H2  H2  H 0 1 N N N -15.331 15.668 12.361 -5.189 0.400  1.508  H2  HHF 21 
HHF H3  H3  H 0 1 N N N -16.872 17.585 12.480 -5.938 -1.457 0.078  H3  HHF 22 
HHF H4  H4  H 0 1 N N N -18.797 17.696 10.920 -4.338 -2.614 -1.390 H4  HHF 23 
HHF H5  H5  H 0 1 N N N -19.165 15.880 9.285  -1.979 -1.921 -1.436 H5  HHF 24 
HHF H6  H6  H 0 1 N N N -14.985 10.775 9.141  2.098  -2.600 0.236  H6  HHF 25 
HHF H7  H7  H 0 1 N N N -14.258 8.774  8.504  4.958  -2.560 -0.632 H7  HHF 26 
HHF H8  H8  H 0 1 N N N -17.023 8.251  6.332  5.185  0.352  0.015  H8  HHF 27 
HHF H9  H9  H 0 1 N N N -18.835 9.942  6.096  3.511  2.126  -0.144 H9  HHF 28 
HHF H10 H10 H 0 1 N N N -20.383 14.094 7.431  -1.247 3.223  -0.275 H10 HHF 29 
# 
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 
HHF OAA CAQ DOUB N N 1  
HHF CAJ CAI DOUB Y N 2  
HHF CAJ CAS SING Y N 3  
HHF CAI CAM SING Y N 4  
HHF CAQ CAS SING N N 5  
HHF CAQ CAO SING N N 6  
HHF CAS CAR DOUB Y N 7  
HHF CAM OAB SING N N 8  
HHF CAM CAK DOUB Y N 9  
HHF OAC CAO SING N N 10 
HHF CAO CAP DOUB N N 11 
HHF CAR CAK SING Y N 12 
HHF CAR OAL SING N N 13 
HHF CAP OAL SING N N 14 
HHF CAP CAN SING N N 15 
HHF CAN CAH DOUB Y N 16 
HHF CAN CAG SING Y N 17 
HHF CAH CAF SING Y N 18 
HHF CAG CAE DOUB Y N 19 
HHF CAF CAD DOUB Y N 20 
HHF CAE CAD SING Y N 21 
HHF CAG H1  SING N N 22 
HHF CAE H2  SING N N 23 
HHF CAD H3  SING N N 24 
HHF CAF H4  SING N N 25 
HHF CAH H5  SING N N 26 
HHF CAK H6  SING N N 27 
HHF OAB H7  SING N N 28 
HHF CAI H8  SING N N 29 
HHF CAJ H9  SING N N 30 
HHF OAC H10 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 
HHF SMILES           ACDLabs              12.01 "O=C1c3c(OC(=C1O)c2ccccc2)cc(O)cc3"                                                      
HHF InChI            InChI                1.03  "InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H" 
HHF InChIKey         InChI                1.03  UWQJWDYDYIJWKY-UHFFFAOYSA-N                                                              
HHF SMILES_CANONICAL CACTVS               3.370 "Oc1ccc2C(=O)C(=C(Oc2c1)c3ccccc3)O"                                                      
HHF SMILES           CACTVS               3.370 "Oc1ccc2C(=O)C(=C(Oc2c1)c3ccccc3)O"                                                      
HHF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=C(C(=O)c3ccc(cc3O2)O)O"                                                    
HHF SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=C(C(=O)c3ccc(cc3O2)O)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 
HHF "SYSTEMATIC NAME" ACDLabs              12.01 3,7-dihydroxy-2-phenyl-4H-chromen-4-one    
HHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,7-bis(oxidanyl)-2-phenyl-chromen-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HHF "Create component" 2012-06-12 RCSB 
HHF "Initial release"  2013-07-03 RCSB 
# 
