data_A1D6Q
# 
_chem_comp.id                                    A1D6Q 
_chem_comp.name                                  "8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H18 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Amentoflavone 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-08 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        538.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6Q 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8YLC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1D6Q C   C1  C 0 1 Y N N N N N -24.806 2.225  28.387 1.016  -1.298 -2.737 C   A1D6Q 1  
A1D6Q O   O1  O 0 1 N N N N N N -24.735 0.911  28.043 2.227  -1.591 -3.275 O   A1D6Q 2  
A1D6Q O9  O2  O 0 1 N N N N N N -24.672 4.056  21.387 5.617  -1.131 2.303  O9  A1D6Q 3  
A1D6Q C29 C2  C 0 1 N N N N N N -24.943 4.206  22.586 4.712  -0.734 1.587  C29 A1D6Q 4  
A1D6Q C19 C3  C 0 1 Y N N N N N -24.313 3.413  23.638 3.785  -1.674 0.933  C19 A1D6Q 5  
A1D6Q C18 C4  C 0 1 Y N N N N N -23.335 2.431  23.372 3.910  -3.059 1.110  C18 A1D6Q 6  
A1D6Q O6  O3  O 0 1 N N N N N N -22.941 2.170  22.099 4.898  -3.559 1.895  O6  A1D6Q 7  
A1D6Q C17 C5  C 0 1 Y N N N N N -22.755 1.717  24.407 3.023  -3.914 0.481  C17 A1D6Q 8  
A1D6Q C16 C6  C 0 1 Y N N N N N -23.125 1.962  25.719 2.011  -3.406 -0.323 C16 A1D6Q 9  
A1D6Q O5  O4  O 0 1 N N N N N N -22.534 1.245  26.710 1.147  -4.255 -0.935 O5  A1D6Q 10 
A1D6Q C28 C7  C 0 1 N N N N N N -25.905 5.181  23.038 4.509  0.647  1.357  C28 A1D6Q 11 
A1D6Q C21 C8  C 0 1 N N N N N N -26.200 5.341  24.349 3.489  1.049  0.553  C21 A1D6Q 12 
A1D6Q C22 C9  C 0 1 Y N N N N N -27.118 6.330  24.929 3.292  2.493  0.324  C22 A1D6Q 13 
A1D6Q C27 C10 C 0 1 Y N N N N N -27.406 7.512  24.256 4.148  3.421  0.924  C27 A1D6Q 14 
A1D6Q C26 C11 C 0 1 Y N N N N N -28.225 8.472  24.827 3.961  4.768  0.708  C26 A1D6Q 15 
A1D6Q C25 C12 C 0 1 Y N N N N N -28.769 8.256  26.085 2.922  5.206  -0.104 C25 A1D6Q 16 
A1D6Q O8  O5  O 0 1 N N N N N N -29.560 9.208  26.661 2.741  6.535  -0.315 O8  A1D6Q 17 
A1D6Q C24 C13 C 0 1 Y N N N N N -28.499 7.077  26.761 2.068  4.287  -0.703 C24 A1D6Q 18 
A1D6Q C23 C14 C 0 1 Y N N N N N -27.680 6.121  26.185 2.252  2.938  -0.497 C23 A1D6Q 19 
A1D6Q O7  O6  O 0 1 N N N N N N -25.610 4.581  25.318 2.654  0.182  -0.041 O7  A1D6Q 20 
A1D6Q C20 C15 C 0 1 Y N N N N N -24.669 3.632  24.974 2.765  -1.153 0.123  C20 A1D6Q 21 
A1D6Q C15 C16 C 0 1 Y N N N N N -24.088 2.926  26.039 1.876  -2.027 -0.507 C15 A1D6Q 22 
A1D6Q C14 C17 C 0 1 Y N N N N N -24.464 3.219  27.456 0.793  -1.495 -1.367 C14 A1D6Q 23 
A1D6Q C13 C18 C 0 1 Y N N N N N -24.543 4.553  27.871 -0.446 -1.189 -0.818 C13 A1D6Q 24 
A1D6Q C3  C19 C 0 1 Y N N N N N -24.990 4.901  29.143 -1.461 -0.687 -1.634 C3  A1D6Q 25 
A1D6Q C2  C20 C 0 1 Y N N N N N -25.315 3.895  30.039 -1.228 -0.495 -2.999 C2  A1D6Q 26 
A1D6Q C1  C21 C 0 1 Y N N N N N -25.222 2.566  29.670 0.002  -0.799 -3.541 C1  A1D6Q 27 
A1D6Q C4  C22 C 0 1 N N N N N N -25.206 6.310  29.475 -2.779 -0.360 -1.057 C4  A1D6Q 28 
A1D6Q O3  O7  O 0 1 N N N N N N -25.360 7.072  28.352 -2.973 -0.550 0.257  O3  A1D6Q 29 
A1D6Q C12 C23 C 0 1 Y N N N N N -25.591 8.428  28.462 -4.150 -0.276 0.860  C12 A1D6Q 30 
A1D6Q C7  C24 C 0 1 Y N N N N N -25.669 9.054  29.712 -5.221 0.227  0.101  C7  A1D6Q 31 
A1D6Q C6  C25 C 0 1 N N N N N N -25.507 8.260  30.927 -5.021 0.441  -1.342 C6  A1D6Q 32 
A1D6Q O4  O8  O 0 1 N N N N N N -25.571 8.757  32.059 -5.917 0.876  -2.049 O4  A1D6Q 33 
A1D6Q C5  C26 C 0 1 N N N N N N -25.271 6.851  30.717 -3.749 0.127  -1.877 C5  A1D6Q 34 
A1D6Q C11 C27 C 0 1 Y N N N N N -25.747 9.122  27.278 -4.317 -0.484 2.220  C11 A1D6Q 35 
A1D6Q C10 C28 C 0 1 Y N N N N N -25.994 10.487 27.333 -5.532 -0.197 2.822  C10 A1D6Q 36 
A1D6Q O2  O9  O 0 1 N N N N N N -26.170 11.184 26.173 -5.687 -0.404 4.155  O2  A1D6Q 37 
A1D6Q C9  C29 C 0 1 Y N N N N N -26.075 11.149 28.551 -6.593 0.301  2.074  C9  A1D6Q 38 
A1D6Q C8  C30 C 0 1 Y N N N N N -25.913 10.442 29.731 -6.446 0.515  0.716  C8  A1D6Q 39 
A1D6Q O1  O10 O 0 1 N N N N N N -25.986 11.116 30.908 -7.481 1.001  -0.015 O1  A1D6Q 40 
A1D6Q H   H1  H 0 1 N N N N N N -24.438 0.834  27.144 2.851  -0.853 -3.264 H   A1D6Q 41 
A1D6Q H11 H2  H 0 1 N N N N N N -23.415 2.734  21.499 4.647  -3.663 2.823  H11 A1D6Q 42 
A1D6Q H10 H3  H 0 1 N N N N N N -22.010 0.965  24.190 3.118  -4.981 0.616  H10 A1D6Q 43 
A1D6Q H9  H4  H 0 1 N N N N N N -21.909 0.637  26.332 0.360  -4.460 -0.412 H9  A1D6Q 44 
A1D6Q H17 H5  H 0 1 N N N N N N -26.405 5.802  22.309 5.159  1.376  1.818  H17 A1D6Q 45 
A1D6Q H16 H6  H 0 1 N N N N N N -26.986 7.684  23.276 4.956  3.082  1.557  H16 A1D6Q 46 
A1D6Q H15 H7  H 0 1 N N N N N N -28.440 9.387  24.294 4.622  5.485  1.171  H15 A1D6Q 47 
A1D6Q H14 H8  H 0 1 N N N N N N -29.645 9.948  26.072 3.222  6.881  -1.079 H14 A1D6Q 48 
A1D6Q H13 H9  H 0 1 N N N N N N -28.927 6.904  27.737 1.262  4.631  -1.334 H13 A1D6Q 49 
A1D6Q H12 H10 H 0 1 N N N N N N -27.475 5.203  26.716 1.591  2.224  -0.966 H12 A1D6Q 50 
A1D6Q H8  H11 H 0 1 N N N N N N -24.249 5.334  27.186 -0.623 -1.339 0.237  H8  A1D6Q 51 
A1D6Q H2  H12 H 0 1 N N N N N N -25.644 4.152  31.035 -2.014 -0.107 -3.631 H2  A1D6Q 52 
A1D6Q H1  H13 H 0 1 N N N N N N -25.473 1.791  30.379 0.178  -0.649 -4.596 H1  A1D6Q 53 
A1D6Q H3  H14 H 0 1 N N N N N N -25.142 6.208  31.575 -3.551 0.270  -2.929 H3  A1D6Q 54 
A1D6Q H7  H15 H 0 1 N N N N N N -25.678 8.613  26.328 -3.499 -0.871 2.810  H7  A1D6Q 55 
A1D6Q H6  H16 H 0 1 N N N N N N -26.085 10.595 25.433 -5.458 0.360  4.701  H6  A1D6Q 56 
A1D6Q H5  H17 H 0 1 N N N N N N -26.264 12.212 28.578 -7.535 0.521  2.556  H5  A1D6Q 57 
A1D6Q H4  H18 H 0 1 N N N N N N -25.866 10.509 31.629 -8.054 0.317  -0.388 H4  A1D6Q 58 
# 
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 
A1D6Q O   C   SING N N 1  
A1D6Q C   C1  DOUB Y N 2  
A1D6Q C1  C2  SING Y N 3  
A1D6Q C2  C3  DOUB Y N 4  
A1D6Q C4  C3  SING N N 5  
A1D6Q C4  C5  DOUB N N 6  
A1D6Q C5  C6  SING N N 7  
A1D6Q C6  C7  SING N N 8  
A1D6Q C7  C8  DOUB Y N 9  
A1D6Q O1  C8  SING N N 10 
A1D6Q C8  C9  SING Y N 11 
A1D6Q C9  C10 DOUB Y N 12 
A1D6Q O2  C10 SING N N 13 
A1D6Q C10 C11 SING Y N 14 
A1D6Q C11 C12 DOUB Y N 15 
A1D6Q C7  C12 SING Y N 16 
A1D6Q C12 O3  SING N N 17 
A1D6Q O3  C4  SING N N 18 
A1D6Q O4  C6  DOUB N N 19 
A1D6Q C3  C13 SING Y N 20 
A1D6Q C13 C14 DOUB Y N 21 
A1D6Q C   C14 SING Y N 22 
A1D6Q C14 C15 SING N N 23 
A1D6Q C15 C16 DOUB Y N 24 
A1D6Q O5  C16 SING N N 25 
A1D6Q C16 C17 SING Y N 26 
A1D6Q C17 C18 DOUB Y N 27 
A1D6Q O6  C18 SING N N 28 
A1D6Q C18 C19 SING Y N 29 
A1D6Q C19 C20 DOUB Y N 30 
A1D6Q C15 C20 SING Y N 31 
A1D6Q C20 O7  SING N N 32 
A1D6Q O7  C21 SING N N 33 
A1D6Q C22 C21 SING N N 34 
A1D6Q C22 C23 DOUB Y N 35 
A1D6Q C23 C24 SING Y N 36 
A1D6Q C24 C25 DOUB Y N 37 
A1D6Q O8  C25 SING N N 38 
A1D6Q C25 C26 SING Y N 39 
A1D6Q C26 C27 DOUB Y N 40 
A1D6Q C27 C22 SING Y N 41 
A1D6Q C21 C28 DOUB N N 42 
A1D6Q C28 C29 SING N N 43 
A1D6Q C19 C29 SING N N 44 
A1D6Q C29 O9  DOUB N N 45 
A1D6Q O   H   SING N N 46 
A1D6Q O6  H11 SING N N 47 
A1D6Q C17 H10 SING N N 48 
A1D6Q O5  H9  SING N N 49 
A1D6Q C28 H17 SING N N 50 
A1D6Q C27 H16 SING N N 51 
A1D6Q C26 H15 SING N N 52 
A1D6Q O8  H14 SING N N 53 
A1D6Q C24 H13 SING N N 54 
A1D6Q C23 H12 SING N N 55 
A1D6Q C13 H8  SING N N 56 
A1D6Q C2  H2  SING N N 57 
A1D6Q C1  H1  SING N N 58 
A1D6Q C5  H3  SING N N 59 
A1D6Q C11 H7  SING N N 60 
A1D6Q O2  H6  SING N N 61 
A1D6Q C9  H5  SING N N 62 
A1D6Q O1  H4  SING N N 63 
# 
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 
A1D6Q InChI            InChI                1.06  "InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H" 
A1D6Q InChIKey         InChI                1.06  YUSWMAULDXZHPY-UHFFFAOYSA-N                                                                                                                                         
A1D6Q SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5"                                                                                        
A1D6Q SMILES           CACTVS               3.385 "Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5"                                                                                        
A1D6Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=CC(=O)c3c(cc(c(c3O2)c4cc(ccc4O)C5=CC(=O)c6c(cc(cc6O5)O)O)O)O)O"                                                                                        
A1D6Q SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=CC(=O)c3c(cc(c(c3O2)c4cc(ccc4O)C5=CC(=O)c6c(cc(cc6O5)O)O)O)O)O"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D6Q 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6Q 
_pdbx_chem_comp_synonyms.name         Amentoflavone 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6Q "Create component" 2024-03-08 PDBC 
A1D6Q "Initial release"  2024-06-12 RCSB 
# 
