data_J6O
#

_chem_comp.id                                   J6O
_chem_comp.name                                 "2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H20 O12"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Hyperoside
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-16
_chem_comp.pdbx_modified_date                   2022-05-13
_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                       464.376
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J6O
_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       7ELI
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
J6O  C4   C1   C  0  1  Y  N  N  16.817  6.718  -32.076  -2.007  -3.191  -1.190  C4   J6O   1  
J6O  C5   C2   C  0  1  Y  N  N  16.061  6.163  -33.090  -0.957  -2.297  -1.272  C5   J6O   2  
J6O  C6   C3   C  0  1  Y  N  N  16.670  5.647  -34.244  -0.113  -2.112  -0.173  C6   J6O   3  
J6O  C7   C4   C  0  1  N  N  N  15.879  5.062  -35.336   1.009  -1.159  -0.255  C7   J6O   4  
J6O  C8   C5   C  0  1  N  N  N  14.613  4.484  -35.218   0.773   0.091  -0.743  C8   J6O   5  
J6O  C10  C6   C  0  1  Y  N  N  14.630  4.107  -37.649   3.168   0.571  -0.373  C10  J6O   6  
J6O  C13  C7   C  0  1  Y  N  N  16.000  4.449  -40.055   5.638  -0.335   0.497  C13  J6O   7  
J6O  C15  C8   C  0  1  Y  N  N  15.876  4.728  -37.707   3.299  -0.737   0.124  C15  J6O   8  
J6O  C17  C9   C  0  1  N  N  R  12.372  3.814  -32.435  -2.397   1.915  -1.140  C17  J6O   9  
J6O  C20  C10  C  0  1  N  N  R  11.154  6.332  -33.203  -2.160   1.887   1.736  C20  J6O  10  
J6O  C21  C11  C  0  1  N  N  N  11.104  7.827  -32.993  -2.481   1.230   3.079  C21  J6O  11  
J6O  C1   C12  C  0  1  Y  N  N  18.060  5.718  -34.339  -0.335  -2.833   1.003  C1   J6O  12  
J6O  C11  C13  C  0  1  Y  N  N  14.074  3.647  -38.867   4.279   1.423  -0.421  C11  J6O  13  
J6O  C12  C14  C  0  1  Y  N  N  14.748  3.815  -40.053   5.508   0.963   0.015  C12  J6O  14  
J6O  C14  C15  C  0  1  Y  N  N  16.580  4.912  -38.882   4.540  -1.180   0.557  C14  J6O  15  
J6O  C16  C16  C  0  1  N  N  S  12.727  4.609  -33.682  -1.140   1.461  -0.393  C16  J6O  16  
J6O  C18  C17  C  0  1  N  N  S  11.800  4.750  -31.391  -3.134   2.960  -0.297  C18  J6O  17  
J6O  C19  C18  C  0  1  N  N  R  10.659  5.550  -31.991  -3.458   2.358   1.074  C19  J6O  18  
J6O  C2   C19  C  0  1  Y  N  N  18.821  6.274  -33.321  -1.385  -3.724   1.077  C2   J6O  19  
J6O  C3   C20  C  0  1  Y  N  N  18.206  6.774  -32.192  -2.226  -3.903  -0.012  C3   J6O  20  
J6O  C9   C21  C  0  1  N  N  N  13.981  3.968  -36.353   1.842   1.021  -0.828  C9   J6O  21  
J6O  O1   O1   O  0  1  N  N  N  12.860  3.405  -36.264   1.669   2.149  -1.261  O1   J6O  22  
J6O  O10  O2   O  0  1  N  N  N  11.441  2.789  -32.771  -2.026   2.489  -2.395  O10  J6O  23  
J6O  O11  O3   O  0  1  N  N  N  16.235  7.221  -30.946  -2.830  -3.373  -2.258  O11  J6O  24  
J6O  O12  O4   O  0  1  N  N  N  18.926  7.325  -31.178  -3.259  -4.781   0.067  O12  J6O  25  
J6O  O2   O5   O  0  1  N  N  N  16.466  5.196  -36.569   2.225  -1.553   0.161  O2   J6O  26  
J6O  O3   O6   O  0  1  N  N  N  16.653  4.609  -41.229   6.849  -0.776   0.922  O3   J6O  27  
J6O  O4   O7   O  0  1  N  N  N  12.867  3.039  -38.871   4.151   2.689  -0.892  O4   J6O  28  
J6O  O5   O8   O  0  1  N  N  N  14.096  4.360  -33.940  -0.477   0.445  -1.148  O5   J6O  29  
J6O  O6   O9   O  0  1  N  N  N  12.537  5.994  -33.463  -1.509   0.940   0.886  O6   J6O  30  
J6O  O7   O10  O  0  1  N  N  N   9.781  8.264  -32.690  -1.264   0.896   3.750  O7   J6O  31  
J6O  O8   O11  O  0  1  N  N  N  10.123  6.454  -31.028  -4.341   1.246   0.910  O8   J6O  32  
J6O  O9   O12  O  0  1  N  N  N  12.825  5.634  -30.937  -4.346   3.335  -0.953  O9   J6O  33  
J6O  H1   H1   H  0  1  N  N  N  14.986  6.126  -32.993  -0.789  -1.742  -2.183  H1   J6O  34  
J6O  H2   H2   H  0  1  N  N  N  13.292  3.364  -32.035  -3.049   1.058  -1.309  H2   J6O  35  
J6O  H3   H3   H  0  1  N  N  N  10.534  6.070  -34.073  -1.503   2.742   1.897  H3   J6O  36  
J6O  H4   H4   H  0  1  N  N  N  11.769  8.094  -32.159  -3.056   1.922   3.694  H4   J6O  37  
J6O  H5   H5   H  0  1  N  N  N  11.446  8.329  -33.910  -3.064   0.324   2.911  H5   J6O  38  
J6O  H6   H6   H  0  1  N  N  N  18.552  5.334  -35.220   0.315  -2.693   1.854  H6   J6O  39  
J6O  H7   H7   H  0  1  N  N  N  14.317  3.461  -40.978   6.371   1.611  -0.026  H7   J6O  40  
J6O  H8   H8   H  0  1  N  N  N  17.545  5.398  -38.887   4.653  -2.186   0.933  H8   J6O  41  
J6O  H9   H9   H  0  1  N  N  N  12.106  4.261  -34.520  -0.470   2.311  -0.259  H9   J6O  42  
J6O  H10  H10  H  0  1  N  N  N  11.414  4.154  -30.551  -2.501   3.838  -0.170  H10  J6O  43  
J6O  H11  H11  H  0  1  N  N  N   9.877  4.851  -32.322  -3.933   3.112   1.700  H11  J6O  44  
J6O  H12  H12  H  0  1  N  N  N  19.896  6.315  -33.413  -1.556  -4.281   1.987  H12  J6O  45  
J6O  H13  H13  H  0  1  N  N  N  11.220  2.293  -31.991  -1.555   1.881  -2.982  H13  J6O  46  
J6O  H14  H14  H  0  1  N  N  N  16.908  7.558  -30.366  -2.541  -4.071  -2.862  H14  J6O  47  
J6O  H15  H15  H  0  1  N  N  N  18.337  7.612  -30.490  -4.083  -4.392   0.389  H15  J6O  48  
J6O  H16  H16  H  0  1  N  N  N  17.480  5.050  -41.074   7.017  -0.619   1.862  H16  J6O  49  
J6O  H17  H17  H  0  1  N  N  N  12.531  2.996  -37.984   3.931   3.341  -0.213  H17  J6O  50  
J6O  H18  H18  H  0  1  N  N  N   9.779  9.206  -32.563  -1.392   0.474   4.610  H18  J6O  51  
J6O  H19  H19  H  0  1  N  N  N   9.815  5.967  -30.273  -5.185   1.472   0.496  H19  J6O  52  
J6O  H20  H20  H  0  1  N  N  N  12.469  6.223  -30.282  -4.216   3.718  -1.831  H20  J6O  53  
#   #
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
J6O  O3   C13  SING  N  N   1  
J6O  C13  C12  DOUB  Y  N   2  
J6O  C13  C14  SING  Y  N   3  
J6O  C12  C11  SING  Y  N   4  
J6O  C14  C15  DOUB  Y  N   5  
J6O  O4   C11  SING  N  N   6  
J6O  C11  C10  DOUB  Y  N   7  
J6O  C15  C10  SING  Y  N   8  
J6O  C15  O2   SING  N  N   9  
J6O  C10  C9   SING  N  N  10  
J6O  O2   C7   SING  N  N  11  
J6O  C9   O1   DOUB  N  N  12  
J6O  C9   C8   SING  N  N  13  
J6O  C7   C8   DOUB  N  N  14  
J6O  C7   C6   SING  N  N  15  
J6O  C8   O5   SING  N  N  16  
J6O  C1   C6   DOUB  Y  N  17  
J6O  C1   C2   SING  Y  N  18  
J6O  C6   C5   SING  Y  N  19  
J6O  O5   C16  SING  N  N  20  
J6O  C16  O6   SING  N  N  21  
J6O  C16  C17  SING  N  N  22  
J6O  O6   C20  SING  N  N  23  
J6O  C2   C3   DOUB  Y  N  24  
J6O  C20  C21  SING  N  N  25  
J6O  C20  C19  SING  N  N  26  
J6O  C5   C4   DOUB  Y  N  27  
J6O  C21  O7   SING  N  N  28  
J6O  O10  C17  SING  N  N  29  
J6O  C17  C18  SING  N  N  30  
J6O  C3   C4   SING  Y  N  31  
J6O  C3   O12  SING  N  N  32  
J6O  C4   O11  SING  N  N  33  
J6O  C19  C18  SING  N  N  34  
J6O  C19  O8   SING  N  N  35  
J6O  C18  O9   SING  N  N  36  
J6O  C5   H1   SING  N  N  37  
J6O  C17  H2   SING  N  N  38  
J6O  C20  H3   SING  N  N  39  
J6O  C21  H4   SING  N  N  40  
J6O  C21  H5   SING  N  N  41  
J6O  C1   H6   SING  N  N  42  
J6O  C12  H7   SING  N  N  43  
J6O  C14  H8   SING  N  N  44  
J6O  C16  H9   SING  N  N  45  
J6O  C18  H10  SING  N  N  46  
J6O  C19  H11  SING  N  N  47  
J6O  C2   H12  SING  N  N  48  
J6O  O10  H13  SING  N  N  49  
J6O  O11  H14  SING  N  N  50  
J6O  O12  H15  SING  N  N  51  
J6O  O3   H16  SING  N  N  52  
J6O  O4   H17  SING  N  N  53  
J6O  O7   H18  SING  N  N  54  
J6O  O8   H19  SING  N  N  55  
J6O  O9   H20  SING  N  N  56  
#   #
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
J6O  InChI             InChI                 1.03   "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1"  
J6O  InChIKey          InChI                 1.03   OVSQVDMCBVZWGM-DTGCRPNFSA-N  
J6O  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O"  
J6O  SMILES            CACTVS                3.385  "OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O"  
J6O  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]([C@H](O4)CO)O)O)O)O)O"  
J6O  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          J6O
_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]-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     J6O
_pdbx_chem_comp_synonyms.name        Hyperoside
_pdbx_chem_comp_synonyms.provenance  PDB
_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
J6O  "Create component"  2021-04-16  PDBJ  
J6O  "Initial release"   2022-05-18  RCSB  
##
