data_MYU
# 
_chem_comp.id                                    MYU 
_chem_comp.name                                  3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZOPYRAN-4-ONE; 2-(3,4-DIHYDROXYPHENYL)-4H-CHROMENE-3,5,6,7-TETRAOL; QUERCETAGETIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-10 
_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                        318.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MYU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2O64 
_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 
MYU O20  O20  O 0 1 N N N 74.029 38.919 -1.584 3.198  -2.547 4.513  O20  MYU 1  
MYU C11  C11  C 0 1 Y N N 74.342 37.860 -1.044 2.025  -2.642 4.179  C11  MYU 2  
MYU C12  C12  C 0 1 Y N N 74.604 36.666 -1.829 1.071  -3.508 4.913  C12  MYU 3  
MYU O19  O19  O 0 1 N N N 74.522 36.796 -3.163 1.546  -4.230 5.987  O19  MYU 4  
MYU C10  C10  C 0 1 Y N N 74.412 37.775 0.428  1.484  -1.906 3.026  C10  MYU 5  
MYU C13  C13  C 0 1 Y N N 74.145 38.943 1.288  2.301  -1.061 2.270  C13  MYU 6  
MYU O21  O21  O 0 1 N N N 73.854 40.135 0.786  3.620  -0.880 2.562  O21  MYU 7  
MYU C9   C9   C 0 1 Y N N 74.751 36.493 1.051  0.140  -2.065 2.696  C9   MYU 8  
MYU C16  C16  C 0 1 Y N N 74.811 36.347 2.431  -0.397 -1.379 1.606  C16  MYU 9  
MYU C15  C15  C 0 1 Y N N 74.568 37.419 3.287  0.416  -0.535 0.849  C15  MYU 10 
MYU O22  O22  O 0 1 N N N 74.623 37.207 4.604  -0.119 0.130  -0.213 O22  MYU 11 
MYU C14  C14  C 0 1 Y N N 74.232 38.767 2.739  1.762  -0.376 1.181  C14  MYU 12 
MYU O23  O23  O 0 1 N N N 73.991 39.821 3.509  2.550  0.451  0.436  O23  MYU 13 
MYU O8   O8   O 0 1 Y N N 74.989 35.431 0.254  -0.708 -2.880 3.401  O8   MYU 14 
MYU C7   C7   C 0 1 Y N N 74.894 35.520 -1.191 -0.206 -3.567 4.495  C7   MYU 15 
MYU C6   C6   C 0 1 Y N N 75.211 34.205 -1.828 -1.219 -4.405 5.161  C6   MYU 16 
MYU C5   C5   C 0 1 Y N N 75.717 33.228 -0.957 -1.420 -5.721 4.744  C5   MYU 17 
MYU C4   C4   C 0 1 Y N N 76.052 31.973 -1.439 -2.380 -6.514 5.373  C4   MYU 18 
MYU O17  O17  O 0 1 N N N 76.539 31.008 -0.675 -2.567 -7.798 4.959  O17  MYU 19 
MYU C3   C3   C 0 1 Y N N 75.856 31.712 -2.851 -3.140 -5.990 6.419  C3   MYU 20 
MYU O18  O18  O 0 1 N N N 76.186 30.523 -3.275 -4.081 -6.754 7.042  O18  MYU 21 
MYU C2   C2   C 0 1 Y N N 75.338 32.685 -3.697 -2.940 -4.674 6.836  C2   MYU 22 
MYU C1   C1   C 0 1 Y N N 75.014 33.939 -3.176 -1.980 -3.882 6.207  C1   MYU 23 
MYU HO19 HO19 H 0 0 N N N 74.503 37.718 -3.391 0.836  -4.383 6.619  HO19 MYU 24 
MYU HO21 HO21 H 0 0 N N N 73.784 40.768 1.491  3.735  -0.732 3.513  HO21 MYU 25 
MYU H16  H16  H 0 1 N N N 75.051 35.381 2.850  -1.443 -1.494 1.338  H16  MYU 26 
MYU HO22 HO22 H 0 0 N N N 74.636 36.273 4.775  0.326  -0.136 -1.033 HO22 MYU 27 
MYU HO23 HO23 H 0 0 N N N 73.933 39.545 4.416  3.331  0.715  0.945  HO23 MYU 28 
MYU H5   H5   H 0 1 N N N 75.846 33.455 0.091  -0.832 -6.137 3.929  H5   MYU 29 
MYU HO17 HO17 H 0 0 N N N 76.656 30.221 -1.194 -2.277 -8.418 5.647  HO17 MYU 30 
MYU HO18 HO18 H 0 0 N N N 76.266 30.535 -4.222 -3.672 -7.282 7.745  HO18 MYU 31 
MYU H2   H2   H 0 1 N N N 75.188 32.474 -4.745 -3.529 -4.260 7.650  H2   MYU 32 
MYU H1   H1   H 0 1 N N N 74.609 34.703 -3.823 -1.835 -2.858 6.543  H1   MYU 33 
# 
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 
MYU C2  C1   DOUB Y N 1  
MYU C2  C3   SING Y N 2  
MYU O18 C3   SING N N 3  
MYU C1  C6   SING Y N 4  
MYU O19 C12  SING N N 5  
MYU C3  C4   DOUB Y N 6  
MYU C12 C7   DOUB Y N 7  
MYU C12 C11  SING Y N 8  
MYU C6  C7   SING N N 9  
MYU C6  C5   DOUB Y N 10 
MYU O20 C11  DOUB N N 11 
MYU C4  C5   SING Y N 12 
MYU C4  O17  SING N N 13 
MYU C7  O8   SING Y N 14 
MYU C11 C10  SING Y N 15 
MYU O8  C9   SING Y N 16 
MYU C10 C9   DOUB Y N 17 
MYU C10 C13  SING Y N 18 
MYU O21 C13  SING N N 19 
MYU C9  C16  SING Y N 20 
MYU C13 C14  DOUB Y N 21 
MYU C16 C15  DOUB Y N 22 
MYU C14 C15  SING Y N 23 
MYU C14 O23  SING N N 24 
MYU C15 O22  SING N N 25 
MYU O19 HO19 SING N N 26 
MYU O21 HO21 SING N N 27 
MYU C16 H16  SING N N 28 
MYU O22 HO22 SING N N 29 
MYU O23 HO23 SING N N 30 
MYU C5  H5   SING N N 31 
MYU O17 HO17 SING N N 32 
MYU O18 HO18 SING N N 33 
MYU C2  H2   SING N N 34 
MYU C1  H1   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 
MYU SMILES           ACDLabs              10.04 O=C1c3c(O)c(O)c(O)cc3OC(=C1O)c2ccc(O)c(O)c2                                                          
MYU InChI            InChI                1.02b InChI=1/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H 
MYU InChIKey         InChI                1.02b ZVOLCUVKHLEPEV-UHFFFAOYAZ                                                                            
MYU SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1O)C2=C(O)C(=O)c3c(O)c(O)c(O)cc3O2                                                          
MYU SMILES           CACTVS               3.341 Oc1ccc(cc1O)C2=C(O)C(=O)c3c(O)c(O)c(O)cc3O2                                                          
MYU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O)O)O)O2)O)O)O                                                        
MYU SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O)O)O)O2)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 
MYU "SYSTEMATIC NAME" ACDLabs              10.04 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one 
MYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one    
# 
