data_FL8
# 
_chem_comp.id                                    FL8 
_chem_comp.name                                  "6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 Br2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-28 
_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                        426.056 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FL8 
_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        1KGJ 
_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 
FL8 BR3    BR3    BR 0 0 N N N 35.264 75.582 42.216 -2.610 0.585  -3.332 BR3    FL8 1  
FL8 BR5    BR5    BR 0 0 N N N 30.531 78.628 42.358 2.976  -0.365 -2.933 BR5    FL8 2  
FL8 O1     O1     O  0 1 Y N N 30.873 72.505 43.288 0.621  0.610  2.105  O1     FL8 3  
FL8 C2     C2     C  0 1 Y N N 30.429 73.304 42.241 -0.181 -0.151 1.347  C2     FL8 4  
FL8 C3     C3     C  0 1 Y N N 29.433 72.922 41.408 -1.102 -1.001 1.881  C3     FL8 5  
FL8 C4     C4     C  0 1 Y N N 28.767 71.634 41.574 -1.235 -1.092 3.285  C4     FL8 6  
FL8 C4A    C4A    C  0 1 Y N N 29.251 70.787 42.693 -0.341 -0.251 4.107  C4A    FL8 7  
FL8 C5     C5     C  0 1 Y N N 28.698 69.517 42.963 -0.399 -0.280 5.499  C5     FL8 8  
FL8 C6     C6     C  0 1 Y N N 29.191 68.761 44.032 0.450  0.525  6.233  C6     FL8 9  
FL8 C7     C7     C  0 1 Y N N 30.233 69.276 44.823 1.357  1.358  5.585  C7     FL8 10 
FL8 C8     C8     C  0 1 Y N N 30.782 70.525 44.561 1.419  1.393  4.209  C8     FL8 11 
FL8 C8A    C8A    C  0 1 Y N N 30.286 71.267 43.501 0.573  0.589  3.455  C8A    FL8 12 
FL8 "C1'"  "C1'"  C  0 1 Y N N 31.249 74.567 42.259 -0.062 -0.066 -0.119 "C1'"  FL8 13 
FL8 "C2'"  "C2'"  C  0 1 Y N N 32.638 74.508 42.232 -1.195 0.176  -0.902 "C2'"  FL8 14 
FL8 "C3'"  "C3'"  C  0 1 Y N N 33.381 75.682 42.249 -1.079 0.255  -2.273 "C3'"  FL8 15 
FL8 "C4'"  "C4'"  C  0 1 Y N N 32.795 76.949 42.290 0.162  0.094  -2.878 "C4'"  FL8 16 
FL8 "C5'"  "C5'"  C  0 1 Y N N 31.401 76.961 42.313 1.291  -0.147 -2.103 "C5'"  FL8 17 
FL8 "C6'"  "C6'"  C  0 1 Y N N 30.634 75.808 42.301 1.184  -0.222 -0.731 "C6'"  FL8 18 
FL8 "O4'"  "O4'"  O  0 1 N N N 33.540 78.108 42.306 0.272  0.173  -4.229 "O4'"  FL8 19 
FL8 C3B    C3*    C  0 1 N N N 28.940 73.757 40.259 -1.978 -1.834 0.980  C3B    FL8 20 
FL8 O4     O4     O  0 1 N N N 27.852 71.256 40.832 -2.053 -1.837 3.797  O4     FL8 21 
FL8 O6     O6     O  0 1 N N N 28.655 67.525 44.301 0.401  0.502  7.592  O6     FL8 22 
FL8 H51    1H5    H  0 1 N N N 27.882 69.116 42.339 -1.104 -0.927 6.000  H51    FL8 23 
FL8 H71    1H7    H  0 1 N N N 30.629 68.687 45.668 2.017  1.984  6.166  H71    FL8 24 
FL8 H81    1H8    H  0 1 N N N 31.600 70.922 45.186 2.127  2.043  3.716  H81    FL8 25 
FL8 "H2'1" "1H2'" H  0 0 N N N 33.150 73.532 42.197 -2.159 0.301  -0.433 "H2'1" FL8 26 
FL8 "H6'1" "1H6'" H  0 0 N N N 29.534 75.878 42.325 2.062  -0.409 -0.130 "H6'1" FL8 27 
FL8 "H4'O" "OH4'" H  0 0 N N N 33.141 78.970 42.334 0.445  1.100  -4.441 "H4'O" FL8 28 
FL8 "H3'1" 1H3*   H  0 0 N N N 29.825 73.999 39.625 -2.578 -2.514 1.585  "H3'1" FL8 29 
FL8 "H3'2" 2H3*   H  0 0 N N N 28.120 73.442 39.573 -2.636 -1.181 0.407  "H3'2" FL8 30 
FL8 "H3'3" 3H3*   H  0 0 N N N 28.659 74.753 40.673 -1.353 -2.410 0.298  "H3'3" FL8 31 
FL8 HO61   1HO6   H  0 0 N N N 28.990 67.012 45.027 -0.240 1.175  7.859  HO61   FL8 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 
FL8 BR3   "C3'"  SING N N 1  
FL8 BR5   "C5'"  SING N N 2  
FL8 O1    C2     SING Y N 3  
FL8 O1    C8A    SING Y N 4  
FL8 C2    C3     DOUB Y N 5  
FL8 C2    "C1'"  SING N N 6  
FL8 C3    C4     SING Y N 7  
FL8 C3    C3B    SING N N 8  
FL8 C4    C4A    SING Y N 9  
FL8 C4    O4     DOUB N N 10 
FL8 C4A   C5     DOUB Y N 11 
FL8 C4A   C8A    SING Y N 12 
FL8 C5    C6     SING Y N 13 
FL8 C5    H51    SING N N 14 
FL8 C6    C7     DOUB Y N 15 
FL8 C6    O6     SING N N 16 
FL8 C7    C8     SING Y N 17 
FL8 C7    H71    SING N N 18 
FL8 C8    C8A    DOUB Y N 19 
FL8 C8    H81    SING N N 20 
FL8 "C1'" "C2'"  DOUB Y N 21 
FL8 "C1'" "C6'"  SING Y N 22 
FL8 "C2'" "C3'"  SING Y N 23 
FL8 "C2'" "H2'1" SING N N 24 
FL8 "C3'" "C4'"  DOUB Y N 25 
FL8 "C4'" "C5'"  SING Y N 26 
FL8 "C4'" "O4'"  SING N N 27 
FL8 "C5'" "C6'"  DOUB Y N 28 
FL8 "C6'" "H6'1" SING N N 29 
FL8 "O4'" "H4'O" SING N N 30 
FL8 C3B   "H3'1" SING N N 31 
FL8 C3B   "H3'2" SING N N 32 
FL8 C3B   "H3'3" SING N N 33 
FL8 O6    HO61   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 
FL8 SMILES           ACDLabs              10.04 Brc3cc(C=2Oc1ccc(O)cc1C(=O)C=2C)cc(Br)c3O                                                            
FL8 InChI            InChI                1.02b InChI=1/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3 
FL8 InChIKey         InChI                1.02b GKDYOXMZSXVKPP-UHFFFAOYAC                                                                            
FL8 SMILES_CANONICAL CACTVS               3.341 CC1=C(Oc2ccc(O)cc2C1=O)c3cc(Br)c(O)c(Br)c3                                                           
FL8 SMILES           CACTVS               3.341 CC1=C(Oc2ccc(O)cc2C1=O)c3cc(Br)c(O)c(Br)c3                                                           
FL8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(Oc2ccc(cc2C1=O)O)c3cc(c(c(c3)Br)O)Br                                                           
FL8 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(Oc2ccc(cc2C1=O)O)c3cc(c(c(c3)Br)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 
FL8 "SYSTEMATIC NAME" ACDLabs              10.04 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-chromen-4-one 
FL8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(3,5-dibromo-4-hydroxy-phenyl)-6-hydroxy-3-methyl-chromen-4-one   
# 
