data_A1EGW
# 
_chem_comp.id                                    A1EGW 
_chem_comp.name                                  "Quercetin 3-O-xyloside" 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C20 H18 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-03 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        434.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGW 
_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        9KSX 
_chem_comp.pdbx_subcomponent_list                "QUE XYP" 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1EGW C18 C13 C 0 1 Y N N N N N -2.281  17.135 -13.148 5.246  1.317  0.283  C1  QUE 1  
A1EGW C19 C14 C 0 1 Y N N N N N -3.287  17.857 -12.558 3.994  1.755  -0.106 C2  QUE 2  
A1EGW C20 C15 C 0 1 Y N N N N N -4.409  17.205 -12.007 2.940  0.838  -0.197 C3  QUE 3  
A1EGW C15 C10 C 0 1 Y N N N N N -4.448  15.820 -12.084 3.154  -0.519 0.105  C4  QUE 4  
A1EGW C16 C11 C 0 1 Y N N N N N -3.466  15.056 -12.677 4.416  -0.939 0.493  C5  QUE 5  
A1EGW C17 C12 C 0 1 Y N N N N N -2.367  15.735 -13.181 5.457  -0.026 0.576  C6  QUE 6  
A1EGW C1A C1  C 0 1 N N N N N N -5.496  17.898 -11.351 1.592  1.263  -0.607 C9  QUE 7  
A1EGW C2A C2  C 0 1 N N N N N N -6.565  17.155 -10.857 0.584  0.266  -0.671 C10 QUE 8  
A1EGW C8  C19 C 0 1 N N N N N N -6.538  15.776 -10.942 0.895  -1.023 -0.358 C11 QUE 9  
A1EGW C9  C20 C 0 1 Y N N N N N -7.562  14.834 -10.508 -0.163 -2.047 -0.430 C14 QUE 10 
A1EGW C10 C5  C 0 1 Y N N N N N -8.897  15.205 -10.348 -0.988 -2.124 -1.555 C15 QUE 11 
A1EGW C11 C6  C 0 1 Y N N N N N -9.861  14.271 -9.988  -1.977 -3.082 -1.621 C16 QUE 12 
A1EGW C12 C7  C 0 1 Y N N N N N -9.493  12.951 -9.815  -2.157 -3.971 -0.571 C17 QUE 13 
A1EGW C13 C8  C 0 1 Y N N N N N -8.163  12.564 -9.987  -1.338 -3.901 0.555  C18 QUE 14 
A1EGW C14 C9  C 0 1 Y N N N N N -7.212  13.488 -10.361 -0.340 -2.947 0.625  C19 QUE 15 
A1EGW O9  O10 O 0 1 N N N N N N -5.518  15.141 -11.594 2.132  -1.396 0.015  O12 QUE 16 
A1EGW O1A O1  O 0 1 N N N N N N -5.493  19.158 -11.294 1.349  2.427  -0.880 O13 QUE 17 
A1EGW O8  O9  O 0 1 N N N N N N -7.806  11.258 -9.809  -1.517 -4.774 1.582  O23 QUE 18 
A1EGW O7  O8  O 0 1 N N N N N N -10.387 11.989 -9.463  -3.133 -4.914 -0.640 O24 QUE 19 
A1EGW O2A O2  O 0 1 N N N N N N -7.546  17.771 -10.111 -0.683 0.594  -1.043 O27 QUE 20 
A1EGW O10 O4  O 0 1 N N N N N N -1.374  15.012 -13.744 6.690  -0.446 0.956  O29 QUE 21 
A1EGW O11 O11 O 0 1 N N N N N N -3.214  19.202 -12.509 3.788  3.065  -0.397 O30 QUE 22 
A1EGW C1  C3  C 0 1 N N S N N N -7.029  18.490 -8.988  -1.417 1.447  -0.162 C1  XYP 23 
A1EGW C2  C18 C 0 1 N N R N N N -8.171  18.997 -8.127  -2.701 1.913  -0.854 C2  XYP 24 
A1EGW C3  C17 C 0 1 N N S N N N -7.584  19.844 -7.005  -3.510 2.778  0.117  C3  XYP 25 
A1EGW C4  C16 C 0 1 N N R N N N -6.534  19.059 -6.231  -3.795 1.971  1.387  C4  XYP 26 
A1EGW C5  C4  C 0 1 N N N N N N -5.511  18.474 -7.189  -2.469 1.503  1.992  C5  XYP 27 
A1EGW O2  O7  O 0 1 N N N N N N -9.058  19.771 -8.929  -2.367 2.680  -2.013 O2  XYP 28 
A1EGW O3  O6  O 0 1 N N N N N N -8.638  20.254 -6.139  -4.745 3.157  -0.496 O3  XYP 29 
A1EGW O4  O3  O 0 1 N N N N N N -5.885  19.919 -5.285  -4.487 2.792  2.330  O4  XYP 30 
A1EGW O5  O5  O 0 1 N N N N N N -6.160  17.683 -8.194  -1.752 0.730  1.027  O5  XYP 31 
A1EGW H9A H9  H 0 1 N N N N N N -1.431  17.639 -13.583 6.064  2.018  0.355  H1  QUE 32 
A1EGW H8A H8  H 0 1 N N N N N N -3.548  13.981 -12.746 4.591  -1.979 0.727  H5  QUE 33 
A1EGW H5A H5  H 0 1 N N N N N N -9.186  16.234 -10.506 -0.851 -1.432 -2.374 H15 QUE 34 
A1EGW H6A H6  H 0 1 N N N N N N -10.888 14.574 -9.845  -2.615 -3.140 -2.491 H16 QUE 35 
A1EGW H7A H7  H 0 1 N N N N N N -6.195  13.172 -10.541 0.298  -2.895 1.494  H19 QUE 36 
A1EGW H17 H17 H 0 1 N N N N N N -8.569  10.753 -9.554  -1.001 -5.588 1.501  HO3 QUE 37 
A1EGW H16 H16 H 0 1 N N N N N N -9.942  11.152 -9.395  -2.848 -5.747 -1.039 HO4 QUE 38 
A1EGW H13 H13 H 0 1 N N N N N N -1.583  14.087 -13.686 6.838  -0.417 1.911  HO9 QUE 39 
A1EGW H18 H18 H 0 1 N N N N N N -3.986  19.546 -12.074 3.937  3.289  -1.326 HO0 QUE 40 
A1EGW H1  H1  H 0 1 N N N N N N -6.470  19.364 -9.352  -0.808 2.314  0.095  H1  XYP 41 
A1EGW H2  H12 H 0 1 N N N N N N -8.700  18.138 -7.689  -3.291 1.046  -1.148 H2  XYP 42 
A1EGW H3  H11 H 0 1 N N N N N N -7.102  20.727 -7.450  -2.940 3.671  0.372  H3  XYP 43 
A1EGW H4  H10 H 0 1 N N N N N N -7.033  18.233 -5.702  -4.408 1.105  1.138  H4  XYP 44 
A1EGW H51 H2  H 0 1 N N N N N N -4.809  17.840 -6.627  -1.873 2.370  2.278  H51 XYP 45 
A1EGW H52 H3  H 0 1 N N N N N N -4.959  19.293 -7.673  -2.667 0.892  2.873  H52 XYP 46 
A1EGW HO2 H15 H 0 1 N Y N N N N -9.774  20.090 -8.392  -1.849 2.195  -2.670 HO2 XYP 47 
A1EGW HO3 H14 H 0 1 N Y N N N N -8.282  20.783 -5.435  -5.309 3.707  0.064  HO3 XYP 48 
A1EGW HO4 H4  H 0 1 N Y N N N N -6.531  20.281 -4.690  -4.700 2.343  3.160  HO4 XYP 49 
# 
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 
A1EGW O10 C17 SING N N 1  
A1EGW C17 C18 DOUB Y N 2  
A1EGW C17 C16 SING Y N 3  
A1EGW C18 C19 SING Y N 4  
A1EGW C16 C15 DOUB Y N 5  
A1EGW C19 O11 SING N N 6  
A1EGW C19 C20 DOUB Y N 7  
A1EGW C15 C20 SING Y N 8  
A1EGW C15 O9  SING N N 9  
A1EGW C20 C1A SING N N 10 
A1EGW O9  C8  SING N N 11 
A1EGW C1A O1A DOUB N N 12 
A1EGW C1A C2A SING N N 13 
A1EGW C8  C2A DOUB N N 14 
A1EGW C8  C9  SING N N 15 
A1EGW C2A O2A SING N N 16 
A1EGW C9  C14 DOUB Y N 17 
A1EGW C9  C10 SING Y N 18 
A1EGW C14 C13 SING Y N 19 
A1EGW C10 C11 DOUB Y N 20 
A1EGW O2A C1  SING N N 21 
A1EGW C11 C12 SING Y N 22 
A1EGW C13 C12 DOUB Y N 23 
A1EGW C13 O8  SING N N 24 
A1EGW C12 O7  SING N N 25 
A1EGW C1  O5  SING N N 26 
A1EGW C1  C2  SING N N 27 
A1EGW O2  C2  SING N N 28 
A1EGW O5  C5  SING N N 29 
A1EGW C2  C3  SING N N 30 
A1EGW C5  C4  SING N N 31 
A1EGW C3  C4  SING N N 32 
A1EGW C3  O3  SING N N 33 
A1EGW C4  O4  SING N N 34 
A1EGW C1  H1  SING N N 35 
A1EGW C5  H51 SING N N 36 
A1EGW C5  H52 SING N N 37 
A1EGW O4  HO4 SING N N 38 
A1EGW C10 H5A SING N N 39 
A1EGW C11 H6A SING N N 40 
A1EGW C14 H7A SING N N 41 
A1EGW C16 H8A SING N N 42 
A1EGW C18 H9A SING N N 43 
A1EGW C4  H4  SING N N 44 
A1EGW C3  H3  SING N N 45 
A1EGW C2  H2  SING N N 46 
A1EGW O10 H13 SING N N 47 
A1EGW O3  HO3 SING N N 48 
A1EGW O2  HO2 SING N N 49 
A1EGW O7  H16 SING N N 50 
A1EGW O8  H17 SING N N 51 
A1EGW O11 H18 SING N N 52 
# 
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 
A1EGW InChI            InChI                1.06  "InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1" 
A1EGW InChIKey         InChI                1.06  PZZRDJXEMZMZFD-BWYUNELBSA-N                                                                                                                                            
A1EGW SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CO[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O"                                                                                            
A1EGW SMILES           CACTVS               3.385 "O[CH]1CO[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH]1O"                                                                                                  
A1EGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O"                                                                                        
A1EGW SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(CO4)O)O)O)O)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1EGW 
_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        "2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-chromen-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EGW "Create component" 2024-12-03 PDBC 
A1EGW "Initial release"  2025-06-25 RCSB 
# 
