data_G50
# 
_chem_comp.id                                    G50 
_chem_comp.name                                  3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-28 
_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                        274.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G50 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
G50 C1   C1   C 0 1 N N N 21.154 39.694 -5.034 1.214 -0.337 1.092  C1   G50 1  
G50 C2   C2   C 0 1 N N N 22.228 38.836 -4.934 1.590 0.974  1.385  C2   G50 2  
G50 C3   C3   C 0 1 N N N 22.070 37.549 -4.439 2.744 1.219  2.129  C3   G50 3  
G50 C4   C4   C 0 1 N N N 20.814 37.093 -4.036 3.523 0.153  2.580  C4   G50 4  
G50 C5   C5   C 0 1 N N N 19.698 37.946 -4.139 3.147 -1.158 2.286  C5   G50 5  
G50 C6   C6   C 0 1 N N N 19.898 39.248 -4.643 1.993 -1.403 1.542  C6   G50 6  
G50 C7   C7   C 0 1 N N N 18.260 37.514 -3.714 3.961 -2.273 2.757  C7   G50 7  
G50 C8   C8   C 0 1 N N N 17.644 36.117 -4.029 3.672 -2.905 4.129  C8   G50 8  
G50 C9   C9   C 0 1 N N N 16.333 35.879 -3.119 4.913 -3.514 4.787  C9   G50 9  
G50 O1   O1   O 0 1 N N N 18.895 40.138 -4.777 1.607 -2.676 1.245  O1   G50 10 
G50 O2   O2   O 0 1 N N N 17.567 38.332 -3.109 4.889 -2.721 2.056  O2   G50 11 
G50 C10  C10  C 0 1 N N N 15.688 34.508 -3.452 4.589 -4.130 6.123  C10  G50 12 
G50 C11  C11  C 0 1 N N N 15.737 34.068 -4.779 4.672 -3.354 7.270  C11  G50 13 
G50 C12  C12  C 0 1 N N N 15.205 32.838 -5.130 4.373 -3.924 8.507  C12  G50 14 
G50 C13  C13  C 0 1 N N N 14.593 32.042 -4.179 3.993 -5.265 8.584  C13  G50 15 
G50 C14  C14  C 0 1 N N N 14.527 32.468 -2.840 3.913 -6.034 7.423  C14  G50 16 
G50 C15  C15  C 0 1 N N N 15.080 33.701 -2.469 4.213 -5.464 6.186  C15  G50 17 
G50 O3   O3   O 0 1 N N N 14.087 30.846 -4.595 3.703 -5.822 9.791  O3   G50 18 
G50 O4   O4   O 0 1 N N N 23.432 39.265 -5.329 0.830 2.014  0.945  O4   G50 19 
G50 O5   O5   O 0 1 N N N 20.734 35.822 -3.561 4.648 0.414  3.304  O5   G50 20 
G50 H3   H3   H 0 1 N N N 22.926 36.895 -4.365 3.036 2.241  2.356  H3   G50 21 
G50 H1   H1   H 0 1 N N N 21.287 40.697 -5.411 0.314 -0.527 0.512  H1   G50 22 
G50 H4   H4   H 0 1 N N N 23.438 39.367 -6.274 1.122 2.294  0.063  H4   G50 23 
G50 HA   HA   H 0 1 N N N 18.540 40.347 -3.921 0.700 -2.678 0.901  HA   G50 24 
G50 H5   H5   H 0 1 N N N 20.715 35.212 -4.289 5.137 -0.406 3.470  H5   G50 25 
G50 H8C1 1H8C H 0 0 N N N 17.363 36.074 -5.092 3.262 -2.125 4.780  H8C1 G50 26 
G50 H8C2 2H8C H 0 0 N N N 18.386 35.335 -3.809 2.916 -3.687 3.988  H8C2 G50 27 
G50 H9C1 1H9C H 0 0 N N N 16.622 35.895 -2.058 5.357 -4.274 4.131  H9C1 G50 28 
G50 H9C2 2H9C H 0 0 N N N 15.604 36.677 -3.325 5.689 -2.748 4.917  H9C2 G50 29 
G50 H11  H11  H 0 1 N N N 16.192 34.691 -5.535 4.967 -2.309 7.221  H11  G50 30 
G50 H15  H15  H 0 1 N N N 15.041 34.029 -1.441 4.148 -6.071 5.287  H15  G50 31 
G50 H12  H12  H 0 1 N N N 15.269 32.498 -6.153 4.437 -3.320 9.408  H12  G50 32 
G50 H14  H14  H 0 1 N N N 14.050 31.845 -2.098 3.619 -7.079 7.477  H14  G50 33 
G50 HB   HB   H 0 1 N N N 13.969 30.862 -5.538 4.218 -5.392 10.493 HB   G50 34 
# 
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 
G50 C2  C1   DOUB N N 1  
G50 C3  C2   SING N N 2  
G50 C3  C4   DOUB N N 3  
G50 C5  C4   SING N N 4  
G50 C6  C5   DOUB N N 5  
G50 C1  C6   SING N N 6  
G50 C5  C7   SING N N 7  
G50 C7  C8   SING N N 8  
G50 C8  C9   SING N N 9  
G50 C6  O1   SING N N 10 
G50 C7  O2   DOUB N N 11 
G50 C9  C10  SING N N 12 
G50 C10 C11  SING N N 13 
G50 C11 C12  DOUB N N 14 
G50 C12 C13  SING N N 15 
G50 C13 C14  DOUB N N 16 
G50 C10 C15  DOUB N N 17 
G50 C14 C15  SING N N 18 
G50 C13 O3   SING N N 19 
G50 C2  O4   SING N N 20 
G50 C4  O5   SING N N 21 
G50 C3  H3   SING N N 22 
G50 C1  H1   SING N N 23 
G50 O4  H4   SING N N 24 
G50 O1  HA   SING N N 25 
G50 O5  H5   SING N N 26 
G50 C8  H8C1 SING N N 27 
G50 C8  H8C2 SING N N 28 
G50 C9  H9C1 SING N N 29 
G50 C9  H9C2 SING N N 30 
G50 C11 H11  SING N N 31 
G50 C15 H15  SING N N 32 
G50 C12 H12  SING N N 33 
G50 C14 H14  SING N N 34 
G50 O3  HB   SING N N 35 
# 
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 
G50 SMILES           ACDLabs              10.04 O=C(c1c(O)cc(O)cc1O)CCc2ccc(O)cc2                                                                          
G50 InChI            InChI                1.02b InChI=1/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 
G50 InChIKey         InChI                1.02b VGEREEWJJVICBM-UHFFFAOYAB                                                                                  
G50 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1                                                                          
G50 SMILES           CACTVS               3.341 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1                                                                          
G50 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O                                                                          
G50 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCC(=O)c2c(cc(cc2O)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 
G50 "SYSTEMATIC NAME" ACDLabs              10.04 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one 
G50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one 
# 
