data_FSE
# 
_chem_comp.id                                    FSE 
_chem_comp.name                                  "3,7,3',4'-TETRAHYDROXYFLAVONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-14 
_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                        286.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FSE 
_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        1XO2 
_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 
FSE C6    C6    C 0 1 Y N N -3.343 37.309 140.471 0.280  0.046  4.737  C6    FSE 1  
FSE C5    C5    C 0 1 Y N N -2.248 36.927 141.307 -0.816 0.192  3.937  C5    FSE 2  
FSE C10   C10   C 0 1 Y N N -0.813 36.932 140.824 -0.677 0.112  2.551  C10   FSE 3  
FSE C9    C9    C 0 1 Y N N -0.673 37.392 139.424 0.584  -0.116 1.977  C9    FSE 4  
FSE C8    C8    C 0 1 Y N N -1.794 37.785 138.582 1.690  -0.257 2.803  C8    FSE 5  
FSE C7    C7    C 0 1 Y N N -3.142 37.712 139.104 1.536  -0.181 4.177  C7    FSE 6  
FSE C4    C4    C 0 1 Y N N 0.386  36.505 141.592 -1.839 0.266  1.656  C4    FSE 7  
FSE C3    C3    C 0 1 Y N N 1.743  36.553 140.898 -1.604 0.170  0.261  C3    FSE 8  
FSE C2    C2    C 0 1 Y N N 1.871  37.008 139.544 -0.338 -0.054 -0.192 C2    FSE 9  
FSE "C1'" "C1'" C 0 1 Y N N 3.027  37.188 138.661 -0.112 -0.150 -1.646 "C1'" FSE 10 
FSE "C6'" "C6'" C 0 1 Y N N 4.363  37.066 139.130 -0.945 -0.950 -2.433 "C6'" FSE 11 
FSE "C5'" "C5'" C 0 1 Y N N 5.456  37.255 138.260 -0.732 -1.039 -3.792 "C5'" FSE 12 
FSE "C4'" "C4'" C 0 1 Y N N 5.232  37.567 136.896 0.308  -0.335 -4.382 "C4'" FSE 13 
FSE "C3'" "C3'" C 0 1 Y N N 3.934  37.680 136.364 1.142  0.464  -3.603 "C3'" FSE 14 
FSE "C2'" "C2'" C 0 1 Y N N 2.829  37.500 137.209 0.932  0.562  -2.241 "C2'" FSE 15 
FSE O1    O1    O 0 1 Y N N 0.684  37.416 138.867 0.710  -0.192 0.636  O1    FSE 16 
FSE O4    O4    O 0 1 N N N 0.350  36.089 142.801 -2.958 0.467  2.099  O4    FSE 17 
FSE "O3'" "O3'" O 0 1 N N N 3.850  38.004 134.995 2.161  1.153  -4.185 "O3'" FSE 18 
FSE "O4'" "O4'" O 0 1 N N N 6.310  37.736 136.116 0.514  -0.426 -5.722 "O4'" FSE 19 
FSE O3    O3    O 0 1 N N N 2.892  36.143 141.613 -2.635 0.302  -0.617 O3    FSE 20 
FSE O7    O7    O 0 1 N N N -4.220 38.024 138.260 2.617  -0.324 4.985  O7    FSE 21 
FSE H6    H6    H 0 1 N N N -4.363 37.293 140.889 0.174  0.107  5.810  H6    FSE 22 
FSE H5    H5    H 0 1 N N N -2.513 36.626 142.334 -1.787 0.368  4.376  H5    FSE 23 
FSE H8    H8    H 0 1 N N N -1.622 38.137 137.551 2.667  -0.430 2.377  H8    FSE 24 
FSE "H6'" "H6'" H 0 1 N N N 4.555  36.820 140.188 -1.755 -1.500 -1.976 "H6'" FSE 25 
FSE "H5'" "H5'" H 0 1 N N N 6.485  37.159 138.646 -1.376 -1.657 -4.399 "H5'" FSE 26 
FSE "H2'" "H2'" H 0 1 N N N 1.833  37.601 136.745 1.577  1.182  -1.636 "H2'" FSE 27 
FSE "H3'" "H3'" H 0 1 N N N 2.974  38.080 134.636 1.805  2.015  -4.440 "H3'" FSE 28 
FSE "H4'" "H4'" H 0 1 N N N 6.160  37.945 135.202 -0.008 0.276  -6.133 "H4'" FSE 29 
FSE HO3   HO3   H 0 1 N N N 3.737  36.173 141.181 -3.432 0.454  -0.092 HO3   FSE 30 
FSE HO7   HO7   H 0 1 N N N -4.087 38.290 137.358 2.691  -1.266 5.190  HO7   FSE 31 
# 
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 
FSE C6    C5    DOUB Y N 1  
FSE C6    C7    SING Y N 2  
FSE C6    H6    SING N N 3  
FSE C5    C10   SING Y N 4  
FSE C5    H5    SING N N 5  
FSE C10   C9    DOUB Y N 6  
FSE C10   C4    SING Y N 7  
FSE C9    C8    SING Y N 8  
FSE C9    O1    SING Y N 9  
FSE C8    C7    DOUB Y N 10 
FSE C8    H8    SING N N 11 
FSE C7    O7    SING N N 12 
FSE C4    C3    SING Y N 13 
FSE C4    O4    DOUB N N 14 
FSE C3    C2    DOUB Y N 15 
FSE C3    O3    SING N N 16 
FSE C2    "C1'" SING N N 17 
FSE C2    O1    SING Y N 18 
FSE "C1'" "C6'" DOUB Y N 19 
FSE "C1'" "C2'" SING Y N 20 
FSE "C6'" "C5'" SING Y N 21 
FSE "C6'" "H6'" SING N N 22 
FSE "C5'" "C4'" DOUB Y N 23 
FSE "C5'" "H5'" SING N N 24 
FSE "C4'" "C3'" SING Y N 25 
FSE "C4'" "O4'" SING N N 26 
FSE "C3'" "C2'" DOUB Y N 27 
FSE "C3'" "O3'" SING N N 28 
FSE "C2'" "H2'" SING N N 29 
FSE "O3'" "H3'" SING N N 30 
FSE "O4'" "H4'" SING N N 31 
FSE O3    HO3   SING N N 32 
FSE O7    HO7   SING N N 33 
# 
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 
FSE SMILES           ACDLabs              10.04 O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3                                                      
FSE InChI            InChI                1.02b InChI=1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H 
FSE InChIKey         InChI                1.02b XHEFDIBZLJXQHF-UHFFFAOYAQ                                                                    
FSE SMILES_CANONICAL CACTVS               3.341 Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O                                                      
FSE SMILES           CACTVS               3.341 Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O                                                      
FSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O                                                      
FSE SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)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 
FSE "SYSTEMATIC NAME" ACDLabs              10.04 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one 
FSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromen-4-one    
# 
