data_HF0
#

_chem_comp.id                                   HF0
_chem_comp.name                                 "(2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H14 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-23
_chem_comp.pdbx_modified_date                   2021-05-07
_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                       334.278
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HF0
_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       7DPV
_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
HF0  C4   C1   C  0  1  Y  N  N  -24.392  20.661  -16.647  -2.538   1.610  -0.348  C4   HF0   1  
HF0  C5   C2   C  0  1  Y  N  N  -24.956  19.642  -15.906  -1.690   0.539  -0.132  C5   HF0   2  
HF0  C6   C3   C  0  1  Y  N  N  -25.522  18.515  -16.507  -2.238  -0.729   0.142  C6   HF0   3  
HF0  C7   C4   C  0  1  N  N  S  -25.121  18.605  -13.758   0.483  -0.414  -0.439  C7   HF0   4  
HF0  C8   C5   C  0  1  N  N  S  -26.313  17.796  -14.259   0.135  -1.536   0.550  C8   HF0   5  
HF0  C10  C6   C  0  1  Y  N  N  -25.274  19.013  -12.321   1.929  -0.023  -0.268  C10  HF0   6  
HF0  C13  C7   C  0  1  Y  N  N  -25.558  19.775   -9.650   4.588   0.695   0.046  C13  HF0   7  
HF0  C15  C8   C  0  1  Y  N  N  -25.827  20.246  -11.993   2.882  -0.507  -1.145  C15  HF0   8  
HF0  C1   C9   C  0  1  Y  N  N  -25.489  18.446  -17.923  -3.630  -0.899   0.206  C1   HF0   9  
HF0  C11  C10  C  0  1  Y  N  N  -24.864  18.165  -11.298   2.297   0.822   0.761  C11  HF0  10  
HF0  C12  C11  C  0  1  Y  N  N  -25.005  18.543   -9.975   3.626   1.183   0.922  C12  HF0  11  
HF0  C14  C12  C  0  1  Y  N  N  -25.967  20.623  -10.670   4.213  -0.150  -0.992  C14  HF0  12  
HF0  C16  C13  C  0  1  N  N  N  -23.610  22.798  -18.260  -6.142   2.248  -0.430  C16  HF0  13  
HF0  C2   C14  C  0  1  Y  N  N  -24.916  19.445  -18.669  -4.459   0.187  -0.012  C2   HF0  14  
HF0  C3   C15  C  0  1  Y  N  N  -24.378  20.550  -18.027  -3.915   1.436  -0.283  C3   HF0  15  
HF0  C9   C16  C  0  1  N  N  N  -26.129  17.476  -15.714  -1.334  -1.864   0.357  C9   HF0  16  
HF0  O1   O1   O  0  1  N  N  N  -24.951  19.806  -14.545  -0.349   0.717  -0.183  O1   HF0  17  
HF0  O2   O2   O  0  1  N  N  N  -26.494  16.397  -16.190  -1.741  -3.008   0.379  O2   HF0  18  
HF0  O3   O3   O  0  1  N  N  N  -26.017  17.381  -18.578  -4.157  -2.118   0.479  O3   HF0  19  
HF0  O4   O4   O  0  1  N  N  N  -23.826  21.511  -18.828  -4.736   2.494  -0.498  O4   HF0  20  
HF0  O5   O5   O  0  1  N  N  N  -26.454  16.590  -13.512   0.932  -2.691   0.276  O5   HF0  21  
HF0  O6   O6   O  0  1  N  N  N  -26.513  21.839  -10.344   5.149  -0.626  -1.855  O6   HF0  22  
HF0  O7   O7   O  0  1  N  N  N  -25.697  20.147   -8.344   5.894   1.047   0.200  O7   HF0  23  
HF0  O8   O8   O  0  1  N  N  N  -24.602  17.709   -8.963   3.988   2.015   1.936  O8   HF0  24  
HF0  H1   H1   H  0  1  N  N  N  -23.970  21.528  -16.160  -2.128   2.586  -0.563  H1   HF0  25  
HF0  H2   H2   H  0  1  N  N  N  -24.220  17.981  -13.850   0.319  -0.763  -1.459  H2   HF0  26  
HF0  H3   H3   H  0  1  N  N  N  -27.219  18.409  -14.146   0.311  -1.199   1.571  H3   HF0  27  
HF0  H4   H4   H  0  1  N  N  N  -26.150  20.914  -12.778   2.589  -1.164  -1.951  H4   HF0  28  
HF0  H5   H5   H  0  1  N  N  N  -24.432  17.205  -11.538   1.549   1.201   1.442  H5   HF0  29  
HF0  H6   H6   H  0  1  N  N  N  -23.164  23.462  -19.015  -6.419   1.506  -1.179  H6   HF0  30  
HF0  H7   H7   H  0  1  N  N  N  -24.570  23.217  -17.925  -6.398   1.876   0.562  H7   HF0  31  
HF0  H8   H8   H  0  1  N  N  N  -22.929  22.710  -17.401  -6.683   3.175  -0.620  H8   HF0  32  
HF0  H9   H9   H  0  1  N  N  N  -24.884  19.371  -19.746  -5.531   0.065   0.038  H9   HF0  33  
HF0  H10  H10  H  0  1  N  N  N  -26.329  16.743  -17.947  -4.293  -2.286   1.421  H10  HF0  34  
HF0  H11  H11  H  0  1  N  N  N  -26.546  15.856  -14.109   0.760  -3.436   0.867  H11  HF0  35  
HF0  H12  H12  H  0  1  N  N  N  -26.534  21.934   -9.399   5.293  -0.064  -2.628  H12  HF0  36  
HF0  H13  H13  H  0  1  N  N  N  -25.370  19.456   -7.781   6.397   0.452   0.772  H13  HF0  37  
HF0  H14  H14  H  0  1  N  N  N  -24.771  18.123   -8.125   4.219   1.557   2.756  H14  HF0  38  
#   #
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
HF0  O4   C16  SING  N  N   1  
HF0  O4   C3   SING  N  N   2  
HF0  C2   C3   DOUB  Y  N   3  
HF0  C2   C1   SING  Y  N   4  
HF0  O3   C1   SING  N  N   5  
HF0  C3   C4   SING  Y  N   6  
HF0  C1   C6   DOUB  Y  N   7  
HF0  C4   C5   DOUB  Y  N   8  
HF0  C6   C5   SING  Y  N   9  
HF0  C6   C9   SING  N  N  10  
HF0  O2   C9   DOUB  N  N  11  
HF0  C5   O1   SING  N  N  12  
HF0  C9   C8   SING  N  N  13  
HF0  O1   C7   SING  N  N  14  
HF0  C8   C7   SING  N  N  15  
HF0  C8   O5   SING  N  N  16  
HF0  C7   C10  SING  N  N  17  
HF0  C10  C15  DOUB  Y  N  18  
HF0  C10  C11  SING  Y  N  19  
HF0  C15  C14  SING  Y  N  20  
HF0  C11  C12  DOUB  Y  N  21  
HF0  C14  O6   SING  N  N  22  
HF0  C14  C13  DOUB  Y  N  23  
HF0  C12  C13  SING  Y  N  24  
HF0  C12  O8   SING  N  N  25  
HF0  C13  O7   SING  N  N  26  
HF0  C4   H1   SING  N  N  27  
HF0  C7   H2   SING  N  N  28  
HF0  C8   H3   SING  N  N  29  
HF0  C15  H4   SING  N  N  30  
HF0  C11  H5   SING  N  N  31  
HF0  C16  H6   SING  N  N  32  
HF0  C16  H7   SING  N  N  33  
HF0  C16  H8   SING  N  N  34  
HF0  C2   H9   SING  N  N  35  
HF0  O3   H10  SING  N  N  36  
HF0  O5   H11  SING  N  N  37  
HF0  O6   H12  SING  N  N  38  
HF0  O7   H13  SING  N  N  39  
HF0  O8   H14  SING  N  N  40  
#   #
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
HF0  InChI             InChI                 1.03   "InChI=1S/C16H14O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,15-20,22H,1H3/t15-,16+/m1/s1"  
HF0  InChIKey          InChI                 1.03   OEYMPTGVGRACKD-CVEARBPZSA-N  
HF0  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(O)c2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cc(O)c(O)c(O)c3"  
HF0  SMILES            CACTVS                3.385  "COc1cc(O)c2C(=O)[CH](O)[CH](Oc2c1)c3cc(O)c(O)c(O)c3"  
HF0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc(c2c(c1)O[C@H]([C@@H](C2=O)O)c3cc(c(c(c3)O)O)O)O"  
HF0  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc(c2c(c1)OC(C(C2=O)O)c3cc(c(c(c3)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          HF0
_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~{S},3~{S})-7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]-2,3-dihydrochromen-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
HF0  "Create component"  2020-12-23  PDBJ  
HF0  "Modify name"       2021-03-02  PDBJ  
HF0  "Initial release"   2021-05-12  RCSB  
##
