data_QUE
# 
_chem_comp.id                                    QUE 
_chem_comp.name                                  "3,5,7,3',4'-PENTAHYDROXYFLAVONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        302.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QUE 
_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        2HCK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
QUE C1  C1  C 0 1 Y N N 38.094 44.678 162.834 0.637  -0.012 4.481  C1  QUE 1  
QUE C2  C2  C 0 1 Y N N 38.423 43.357 163.283 -0.519 0.119  3.737  C2  QUE 2  
QUE C3  C3  C 0 1 Y N N 39.799 42.904 163.367 -0.451 0.055  2.339  C3  QUE 3  
QUE C4  C4  C 0 1 Y N N 40.716 43.895 162.958 0.784  -0.142 1.699  C4  QUE 4  
QUE C5  C5  C 0 1 Y N N 40.373 45.179 162.513 1.935  -0.267 2.463  C5  QUE 5  
QUE C6  C6  C 0 1 Y N N 39.069 45.623 162.429 1.859  -0.208 3.845  C6  QUE 6  
QUE C9  C9  C 0 1 Y N N 40.296 41.573 163.751 -1.658 0.192  1.509  C9  QUE 7  
QUE C10 C10 C 0 1 Y N N 41.720 41.271 163.764 -1.496 0.114  0.101  C10 QUE 8  
QUE C11 C11 C 0 1 Y N N 42.549 42.371 163.342 -0.252 -0.079 -0.419 C11 QUE 9  
QUE C14 C14 C 0 1 Y N N 43.956 42.312 163.329 -0.100 -0.158 -1.884 C14 QUE 10 
QUE C15 C15 C 0 1 Y N N 44.780 41.252 163.773 -0.956 -0.969 -2.634 C15 QUE 11 
QUE C16 C16 C 0 1 Y N N 46.193 41.408 163.760 -0.813 -1.041 -4.003 C16 QUE 12 
QUE C17 C17 C 0 1 Y N N 46.797 42.623 163.305 0.180  -0.310 -4.639 C17 QUE 13 
QUE C18 C18 C 0 1 Y N N 45.980 43.690 162.862 1.037  0.499  -3.897 C18 QUE 14 
QUE C19 C19 C 0 1 Y N N 44.618 43.486 162.892 0.896  0.581  -2.525 C19 QUE 15 
QUE O12 O12 O 0 1 Y N N 42.020 43.590 162.964 0.841  -0.202 0.352  O12 QUE 16 
QUE O13 O13 O 0 1 N N N 39.532 40.643 164.033 -2.757 0.365  2.012  O13 QUE 17 
QUE O23 O23 O 0 1 N N N 46.455 44.933 162.421 2.010  1.214  -4.525 O23 QUE 18 
QUE O24 O24 O 0 1 N N N 48.198 42.756 163.301 0.318  -0.386 -5.989 O24 QUE 19 
QUE O27 O27 O 0 1 N N N 42.185 39.985 164.156 -2.574 0.232  -0.720 O27 QUE 20 
QUE O29 O29 O 0 1 N N N 38.825 46.910 161.946 2.989  -0.336 4.586  O29 QUE 21 
QUE O30 O30 O 0 1 N N N 37.343 42.537 163.579 -1.711 0.311  4.355  O30 QUE 22 
QUE H1  H1  H 0 1 N N N 37.034 44.983 162.798 0.593  0.035  5.559  H1  QUE 23 
QUE H5  H5  H 0 1 N N N 41.172 45.877 162.212 2.890  -0.414 1.980  H5  QUE 24 
QUE H15 H15 H 0 1 N N N 44.324 40.311 164.126 -1.730 -1.539 -2.141 H15 QUE 25 
QUE H16 H16 H 0 1 N N N 46.828 40.576 164.107 -1.475 -1.668 -4.582 H16 QUE 26 
QUE H19 H19 H 0 1 N N N 44.006 44.332 162.536 1.559  1.210  -1.949 H19 QUE 27 
QUE HO3 HO3 H 0 1 N N N 45.906 45.649 162.123 1.624  2.071  -4.753 HO3 QUE 28 
QUE HO4 HO4 H 0 1 N N N 48.598 43.562 162.999 -0.239 0.308  -6.366 HO4 QUE 29 
QUE HO7 HO7 H 0 1 N N N 43.114 39.787 164.164 -3.346 0.362  -0.153 HO7 QUE 30 
QUE HO9 HO9 H 0 1 N N N 39.478 47.543 161.674 3.094  -1.279 4.775  HO9 QUE 31 
QUE HO0 HO0 H 0 1 N N N 37.561 41.661 163.876 -1.829 1.266  4.446  HO0 QUE 32 
# 
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 
QUE C1  C2  DOUB Y N 1  
QUE C1  C6  SING Y N 2  
QUE C1  H1  SING N N 3  
QUE C2  C3  SING Y N 4  
QUE C2  O30 SING N N 5  
QUE C3  C4  DOUB Y N 6  
QUE C3  C9  SING Y N 7  
QUE C4  C5  SING Y N 8  
QUE C4  O12 SING Y N 9  
QUE C5  C6  DOUB Y N 10 
QUE C5  H5  SING N N 11 
QUE C6  O29 SING N N 12 
QUE C9  C10 SING Y N 13 
QUE C9  O13 DOUB N N 14 
QUE C10 C11 DOUB Y N 15 
QUE C10 O27 SING N N 16 
QUE C11 C14 SING N N 17 
QUE C11 O12 SING Y N 18 
QUE C14 C15 DOUB Y N 19 
QUE C14 C19 SING Y N 20 
QUE C15 C16 SING Y N 21 
QUE C15 H15 SING N N 22 
QUE C16 C17 DOUB Y N 23 
QUE C16 H16 SING N N 24 
QUE C17 C18 SING Y N 25 
QUE C17 O24 SING N N 26 
QUE C18 C19 DOUB Y N 27 
QUE C18 O23 SING N N 28 
QUE C19 H19 SING N N 29 
QUE O23 HO3 SING N N 30 
QUE O24 HO4 SING N N 31 
QUE O27 HO7 SING N N 32 
QUE O29 HO9 SING N N 33 
QUE O30 HO0 SING N N 34 
# 
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 
QUE SMILES           ACDLabs              10.04 O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O                                                         
QUE InChI            InChI                1.02b InChI=1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 
QUE InChIKey         InChI                1.02b REFJWTPEDVJJIY-UHFFFAOYAW                                                                        
QUE SMILES_CANONICAL CACTVS               3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O                                                       
QUE SMILES           CACTVS               3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O                                                       
QUE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O                                                       
QUE SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)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 
QUE "SYSTEMATIC NAME" ACDLabs              10.04 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one 
QUE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one    
# 
