data_HW2
#

_chem_comp.id                                   HW2
_chem_comp.name                                 isoquercetin
_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                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-28
_chem_comp.pdbx_modified_date                   2019-12-20
_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                       464.376
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HW2
_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       6QCE
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HW2  C4   C1   C  0  1  N  N  S  -26.469  26.239  14.065   3.647  -2.086   0.860  C4   HW2   1  
HW2  C5   C2   C  0  1  N  N  R  -25.474  25.114  14.162   2.334  -1.745   1.570  C5   HW2   2  
HW2  C6   C3   C  0  1  N  N  N  -25.288  24.670  12.726   2.638  -1.139   2.941  C6   HW2   3  
HW2  C3   C4   C  0  1  N  N  S  -26.805  26.910  15.459   3.337  -2.637  -0.535  C3   HW2   4  
HW2  CBA  C5   C  0  1  Y  N  N  -23.919  23.546  18.984   0.766   2.496  -1.192  CBA  HW2   5  
HW2  CAY  C6   C  0  1  Y  N  N  -24.304  22.224  19.167   1.749   3.460  -1.086  CAY  HW2   6  
HW2  OAZ  O1   O  0  1  N  N  N  -23.629  21.136  18.687   2.529   3.758  -2.159  OAZ  HW2   7  
HW2  CAW  C7   C  0  1  Y  N  N  -25.415  21.955  19.960   1.942   4.129   0.123  CAW  HW2   8  
HW2  OAX  O2   O  0  1  N  N  N  -25.757  20.678  20.148   2.909   5.078   0.225  OAX  HW2   9  
HW2  CAV  C8   C  0  1  Y  N  N  -26.169  22.963  20.488   1.148   3.828   1.220  CAV  HW2  10  
HW2  CAU  C9   C  0  1  Y  N  N  -25.811  24.295  20.245   0.165   2.867   1.121  CAU  HW2  11  
HW2  CAT  C10  C  0  1  Y  N  N  -24.726  24.603  19.451  -0.034   2.193  -0.086  CAT  HW2  12  
HW2  CAH  C11  C  0  1  N  N  N  -24.374  25.996  19.305  -1.085   1.164  -0.194  CAH  HW2  13  
HW2  OAI  O3   O  0  1  N  N  N  -24.877  26.870  20.260  -2.318   1.449   0.259  OAI  HW2  14  
HW2  CAJ  C12  C  0  1  Y  N  N  -24.596  28.220  20.317  -3.333   0.562   0.196  CAJ  HW2  15  
HW2  CAK  C13  C  0  1  Y  N  N  -25.087  29.033  21.350  -4.593   0.891   0.672  CAK  HW2  16  
HW2  CAL  C14  C  0  1  Y  N  N  -24.759  30.396  21.417  -5.625  -0.032   0.600  CAL  HW2  17  
HW2  OAM  O4   O  0  1  N  N  N  -25.244  31.186  22.424  -6.855   0.298   1.069  OAM  HW2  18  
HW2  CAN  C15  C  0  1  Y  N  N  -23.946  30.957  20.439  -5.412  -1.292   0.051  CAN  HW2  19  
HW2  CAO  C16  C  0  1  Y  N  N  -23.471  30.150  19.410  -4.163  -1.638  -0.430  CAO  HW2  20  
HW2  OAP  O5   O  0  1  N  N  N  -22.671  30.664  18.442  -3.954  -2.867  -0.966  OAP  HW2  21  
HW2  CAQ  C17  C  0  1  Y  N  N  -23.784  28.777  19.333  -3.116  -0.711  -0.360  CAQ  HW2  22  
HW2  CAR  C18  C  0  1  N  N  N  -23.316  27.966  18.310  -1.771  -1.039  -0.861  CAR  HW2  23  
HW2  OAS  O6   O  0  1  N  N  N  -22.726  28.465  17.364  -1.528  -2.128  -1.357  OAS  HW2  24  
HW2  CAG  C19  C  0  1  N  N  N  -23.605  26.599  18.320  -0.772  -0.037  -0.755  CAG  HW2  25  
HW2  O1   O7   O  0  1  N  N  N  -23.304  25.920  17.200   0.491  -0.278  -1.200  O1   HW2  26  
HW2  C1   C20  C  0  1  N  N  S  -24.566  25.816  16.326   1.240  -1.282  -0.513  C1   HW2  27  
HW2  O5   O8   O  0  1  N  N  N  -24.270  25.621  14.867   1.600  -0.804   0.784  O5   HW2  28  
HW2  O6   O9   O  0  1  N  N  N  -25.604  23.259  12.591   1.415  -0.929   3.650  O6   HW2  29  
HW2  O4   O10  O  0  1  N  N  N  -27.648  25.658  13.442   4.357  -3.070   1.615  O4   HW2  30  
HW2  O3   O11  O  0  1  N  N  N  -27.251  28.260  15.208   4.558  -2.889  -1.232  O3   HW2  31  
HW2  C2   C21  C  0  1  N  N  R  -25.644  27.000  16.492   2.509  -1.604  -1.307  C2   HW2  32  
HW2  O2   O12  O  0  1  N  N  N  -26.279  27.072  17.824   2.152  -2.137  -2.584  O2   HW2  33  
HW2  H1   H1   H  0  1  N  N  N  -26.056  27.019  13.408   4.256  -1.187   0.769  H1   HW2  34  
HW2  H2   H2   H  0  1  N  N  N  -25.916  24.289  14.739   1.744  -2.653   1.696  H2   HW2  35  
HW2  H3   H3   H  0  1  N  N  N  -24.243  24.838  12.426   3.274  -1.819   3.507  H3   HW2  36  
HW2  H4   H4   H  0  1  N  N  N  -25.955  25.255  12.076   3.151  -0.186   2.811  H4   HW2  37  
HW2  H5   H5   H  0  1  N  N  N  -27.623  26.334  15.917   2.770  -3.563  -0.443  H5   HW2  38  
HW2  H6   H6   H  0  1  N  N  N  -22.991  23.766  18.478   0.612   1.981  -2.129  H6   HW2  39  
HW2  H7   H7   H  0  1  N  N  N  -24.086  20.342  18.940   2.175   4.462  -2.719  H7   HW2  40  
HW2  H8   H8   H  0  1  N  N  N  -26.526  20.634  20.704   2.609   5.970   0.005  H8   HW2  41  
HW2  H9   H9   H  0  1  N  N  N  -27.036  22.735  21.090   1.301   4.348   2.154  H9   HW2  42  
HW2  H10  H10  H  0  1  N  N  N  -26.392  25.092  20.685  -0.451   2.635   1.977  H10  HW2  43  
HW2  H11  H11  H  0  1  N  N  N  -25.728  28.603  22.106  -4.770   1.866   1.101  H11  HW2  44  
HW2  H12  H12  H  0  1  N  N  N  -25.779  30.662  23.009  -7.433   0.703   0.408  H12  HW2  45  
HW2  H13  H13  H  0  1  N  N  N  -23.687  32.005  20.477  -6.225  -2.001   0.001  H13  HW2  46  
HW2  H14  H14  H  0  1  N  N  N  -22.483  29.993  17.796  -4.115  -2.914  -1.918  H14  HW2  47  
HW2  H15  H15  H  0  1  N  N  N  -25.087  24.906  16.658   0.635  -2.184  -0.414  H15  HW2  48  
HW2  H16  H16  H  0  1  N  N  N  -25.484  22.992  11.687   1.532  -0.545   4.530  H16  HW2  49  
HW2  H17  H17  H  0  1  N  N  N  -28.320  26.324  13.352   5.201  -3.334   1.223  H17  HW2  50  
HW2  H18  H18  H  0  1  N  N  N  -27.459  28.684  16.032   4.436  -3.240  -2.125  H18  HW2  51  
HW2  H19  H19  H  0  1  N  N  N  -25.111  27.945  16.309   3.095  -0.695  -1.441  H19  HW2  52  
HW2  H20  H20  H  0  1  N  N  N  -25.607  27.129  18.493   1.626  -1.535  -3.128  H20  HW2  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
HW2  O6   C6   SING  N  N   1  
HW2  C6   C5   SING  N  N   2  
HW2  O4   C4   SING  N  N   3  
HW2  C4   C5   SING  N  N   4  
HW2  C4   C3   SING  N  N   5  
HW2  C5   O5   SING  N  N   6  
HW2  O5   C1   SING  N  N   7  
HW2  O3   C3   SING  N  N   8  
HW2  C3   C2   SING  N  N   9  
HW2  C1   C2   SING  N  N  10  
HW2  C1   O1   SING  N  N  11  
HW2  C2   O2   SING  N  N  12  
HW2  O1   CAG  SING  N  N  13  
HW2  OAS  CAR  DOUB  N  N  14  
HW2  CAR  CAG  SING  N  N  15  
HW2  CAR  CAQ  SING  N  N  16  
HW2  CAG  CAH  DOUB  N  N  17  
HW2  OAP  CAO  SING  N  N  18  
HW2  OAZ  CAY  SING  N  N  19  
HW2  CBA  CAY  DOUB  Y  N  20  
HW2  CBA  CAT  SING  Y  N  21  
HW2  CAY  CAW  SING  Y  N  22  
HW2  CAH  CAT  SING  N  N  23  
HW2  CAH  OAI  SING  N  N  24  
HW2  CAQ  CAO  DOUB  Y  N  25  
HW2  CAQ  CAJ  SING  Y  N  26  
HW2  CAO  CAN  SING  Y  N  27  
HW2  CAT  CAU  DOUB  Y  N  28  
HW2  CAW  OAX  SING  N  N  29  
HW2  CAW  CAV  DOUB  Y  N  30  
HW2  CAU  CAV  SING  Y  N  31  
HW2  OAI  CAJ  SING  N  N  32  
HW2  CAJ  CAK  DOUB  Y  N  33  
HW2  CAN  CAL  DOUB  Y  N  34  
HW2  CAK  CAL  SING  Y  N  35  
HW2  CAL  OAM  SING  N  N  36  
HW2  C4   H1   SING  N  N  37  
HW2  C5   H2   SING  N  N  38  
HW2  C6   H3   SING  N  N  39  
HW2  C6   H4   SING  N  N  40  
HW2  C3   H5   SING  N  N  41  
HW2  CBA  H6   SING  N  N  42  
HW2  OAZ  H7   SING  N  N  43  
HW2  OAX  H8   SING  N  N  44  
HW2  CAV  H9   SING  N  N  45  
HW2  CAU  H10  SING  N  N  46  
HW2  CAK  H11  SING  N  N  47  
HW2  OAM  H12  SING  N  N  48  
HW2  CAN  H13  SING  N  N  49  
HW2  OAP  H14  SING  N  N  50  
HW2  C1   H15  SING  N  N  51  
HW2  O6   H16  SING  N  N  52  
HW2  O4   H17  SING  N  N  53  
HW2  O3   H18  SING  N  N  54  
HW2  C2   H19  SING  N  N  55  
HW2  O2   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
HW2  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"  
HW2  InChIKey          InChI                 1.03   OVSQVDMCBVZWGM-QSOFNFLRSA-N  
HW2  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"  
HW2  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"  
HW2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "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"  
HW2  SMILES            "OpenEye OEToolkits"  2.0.6  "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          HW2
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)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
HW2  "Create component"  2018-12-28  EBI   
HW2  "Initial release"   2019-12-25  RCSB  
##
