data_7KP
#

_chem_comp.id                                   7KP
_chem_comp.name                                 
;(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4
,5-triol
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H22 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "glycosylated resveratrol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-11-05
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       390.384
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7KP
_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       5M9X
_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
7KP  C1   C1   C  0  1  N  N  R  -12.099  -22.235  -16.884  -3.334  -0.251  -1.092  C1   7KP   1  
7KP  C2   C2   C  0  1  N  N  R  -11.264  -21.134  -17.500  -4.429   0.766  -1.424  C2   7KP   2  
7KP  C3   C3   C  0  1  N  N  S  -10.910  -20.157  -16.397  -4.613   1.713  -0.233  C3   7KP   3  
7KP  C4   C4   C  0  1  N  N  S  -12.199  -19.613  -15.822  -4.944   0.888   1.014  C4   7KP   4  
7KP  C5   C5   C  0  1  N  N  R  -13.059  -20.766  -15.320  -3.830  -0.135   1.251  C5   7KP   5  
7KP  C6   C6   C  0  1  N  N  N  -14.377  -20.223  -14.755  -4.183  -1.003   2.461  C6   7KP   6  
7KP  CAG  C7   C  0  1  Y  N  N  -11.883  -23.997  -15.420  -0.978  -0.335  -0.786  CAG  7KP   7  
7KP  CAH  C8   C  0  1  Y  N  N  -12.787  -24.648  -16.252  -1.073  -1.716  -0.893  CAH  7KP   8  
7KP  CAI  C9   C  0  1  Y  N  N  -13.297  -25.883  -15.880   0.065  -2.503  -0.799  CAI  7KP   9  
7KP  CAJ  C10  C  0  1  Y  N  N  -12.900  -26.465  -14.691   1.303  -1.915  -0.597  CAJ  7KP  10  
7KP  CAK  C11  C  0  1  Y  N  N  -12.003  -25.813  -13.860   1.403  -0.526  -0.489  CAK  7KP  11  
7KP  CAL  C12  C  0  1  Y  N  N  -11.483  -24.577  -14.221   0.255   0.262  -0.586  CAL  7KP  12  
7KP  CAM  C13  C  0  1  N  N  N  -11.650  -26.463  -12.689   2.718   0.105  -0.276  CAM  7KP  13  
7KP  CAN  C14  C  0  1  N  N  N  -11.401  -25.664  -11.412   3.821  -0.655  -0.184  CAN  7KP  14  
7KP  CAO  C15  C  0  1  Y  N  N  -11.020  -26.190   -9.053   5.237   1.367   0.126  CAO  7KP  15  
7KP  CAP  C16  C  0  1  Y  N  N  -10.708  -27.166   -8.109   6.468   1.953   0.327  CAP  7KP  16  
7KP  CAQ  C17  C  0  1  Y  N  N  -10.468  -28.482   -8.499   7.607   1.164   0.427  CAQ  7KP  17  
7KP  CAR  C18  C  0  1  Y  N  N  -10.540  -28.837   -9.837   7.512  -0.218   0.326  CAR  7KP  18  
7KP  CAS  C19  C  0  1  Y  N  N  -10.852  -27.866  -10.774   6.285  -0.813   0.125  CAS  7KP  19  
7KP  CAT  C20  C  0  1  Y  N  N  -11.087  -26.552  -10.393   5.135  -0.023   0.030  CAT  7KP  20  
7KP  O1   O1   O  0  1  N  N  N  -11.379  -22.789  -15.777  -2.096   0.431  -0.885  O1   7KP  21  
7KP  O2   O2   O  0  1  N  N  N  -10.072  -21.692  -18.059  -4.048   1.519  -2.577  O2   7KP  22  
7KP  O3   O3   O  0  1  N  N  N  -10.112  -19.077  -16.913  -5.683   2.620  -0.505  O3   7KP  23  
7KP  O4   O4   O  0  1  N  N  N  -11.891  -18.744  -14.730  -5.047   1.754   2.146  O4   7KP  24  
7KP  O5   O5   O  0  1  N  N  N  -13.331  -21.694  -16.386  -3.691  -0.963   0.095  O5   7KP  25  
7KP  O6   O6   O  0  1  N  N  N  -15.095  -19.512  -15.769  -3.092  -1.879   2.753  O6   7KP  26  
7KP  OBA  O7   O  0  1  N  N  N  -14.173  -26.536  -16.681  -0.034  -3.855  -0.904  OBA  7KP  27  
7KP  OBB  O8   O  0  1  N  N  N  -10.161  -29.437   -7.582   8.819   1.746   0.624  OBB  7KP  28  
7KP  H1   H1   H  0  1  N  N  N  -12.297  -23.009  -17.640  -3.228  -0.954  -1.919  H1   7KP  29  
7KP  H2   H2   H  0  1  N  N  N  -11.851  -20.617  -18.273  -5.364   0.244  -1.622  H2   7KP  30  
7KP  H3   H3   H  0  1  N  N  N  -10.360  -20.690  -15.607  -3.692   2.272  -0.066  H3   7KP  31  
7KP  H4   H4   H  0  1  N  N  N  -12.746  -19.068  -16.606  -5.891   0.367   0.865  H4   7KP  32  
7KP  H5   H5   H  0  1  N  N  N  -12.519  -21.279  -14.511  -2.892   0.387   1.440  H5   7KP  33  
7KP  H6   H6   H  0  1  N  N  N  -14.160  -19.542  -13.918  -4.378  -0.364   3.322  H6   7KP  34  
7KP  H7   H7   H  0  1  N  N  N  -14.991  -21.062  -14.396  -5.072  -1.593   2.237  H7   7KP  35  
7KP  H8   H8   H  0  1  N  N  N  -13.091  -24.194  -17.184  -2.036  -2.179  -1.049  H8   7KP  36  
7KP  H9   H9   H  0  1  N  N  N  -13.290  -27.432  -14.408   2.188  -2.529  -0.523  H9   7KP  37  
7KP  H10  H10  H  0  1  N  N  N  -10.777  -24.072  -13.579   0.327   1.337  -0.503  H10  7KP  38  
7KP  H11  H11  H  0  1  N  N  N  -11.551  -27.538  -12.679   2.794   1.179  -0.193  H11  7KP  39  
7KP  H13  H13  H  0  1  N  N  N  -11.459  -24.590  -11.318   3.745  -1.729  -0.267  H13  7KP  40  
7KP  H15  H15  H  0  1  N  N  N  -11.206  -25.171   -8.749   4.352   1.981   0.049  H15  7KP  41  
7KP  H16  H16  H  0  1  N  N  N  -10.652  -26.900   -7.064   6.548   3.027   0.406  H16  7KP  42  
7KP  H17  H17  H  0  1  N  N  N  -10.356  -29.856  -10.144   8.400  -0.827   0.404  H17  7KP  43  
7KP  H18  H18  H  0  1  N  N  N  -10.913  -28.135  -11.818   6.211  -1.888   0.051  H18  7KP  44  
7KP  H19  H19  H  0  1  N  N  N   -9.549  -21.000  -18.445  -3.909   0.982  -3.369  H19  7KP  45  
7KP  H20  H20  H  0  1  N  N  N   -9.900  -18.475  -16.209  -5.543   3.171  -1.287  H20  7KP  46  
7KP  H21  H21  H  0  1  N  N  N  -12.696  -18.398  -14.363  -5.732   2.431   2.062  H21  7KP  47  
7KP  H22  H22  H  0  1  N  N  N  -15.909  -19.181  -15.408  -3.247  -2.460   3.510  H22  7KP  48  
7KP  H23  H23  H  0  1  N  N  N  -14.419  -27.360  -16.277   0.051  -4.186  -1.808  H23  7KP  49  
7KP  H24  H24  H  0  1  N  N  N  -10.148  -29.051   -6.714   9.054   1.859   1.555  H24  7KP  50  
#   #
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
7KP  O2   C2   SING  N  N   1  
7KP  C2   C1   SING  N  N   2  
7KP  C2   C3   SING  N  N   3  
7KP  O3   C3   SING  N  N   4  
7KP  C1   O5   SING  N  N   5  
7KP  C1   O1   SING  N  N   6  
7KP  OBA  CAI  SING  N  N   7  
7KP  C3   C4   SING  N  N   8  
7KP  O5   C5   SING  N  N   9  
7KP  CAH  CAI  DOUB  Y  N  10  
7KP  CAH  CAG  SING  Y  N  11  
7KP  CAI  CAJ  SING  Y  N  12  
7KP  C4   C5   SING  N  N  13  
7KP  C4   O4   SING  N  N  14  
7KP  O1   CAG  SING  N  N  15  
7KP  O6   C6   SING  N  N  16  
7KP  CAG  CAL  DOUB  Y  N  17  
7KP  C5   C6   SING  N  N  18  
7KP  CAJ  CAK  DOUB  Y  N  19  
7KP  CAL  CAK  SING  Y  N  20  
7KP  CAK  CAM  SING  N  N  21  
7KP  CAM  CAN  DOUB  N  E  22  
7KP  CAN  CAT  SING  N  N  23  
7KP  CAS  CAT  DOUB  Y  N  24  
7KP  CAS  CAR  SING  Y  N  25  
7KP  CAT  CAO  SING  Y  N  26  
7KP  CAR  CAQ  DOUB  Y  N  27  
7KP  CAO  CAP  DOUB  Y  N  28  
7KP  CAQ  CAP  SING  Y  N  29  
7KP  CAQ  OBB  SING  N  N  30  
7KP  C1   H1   SING  N  N  31  
7KP  C2   H2   SING  N  N  32  
7KP  C3   H3   SING  N  N  33  
7KP  C4   H4   SING  N  N  34  
7KP  C5   H5   SING  N  N  35  
7KP  C6   H6   SING  N  N  36  
7KP  C6   H7   SING  N  N  37  
7KP  CAH  H8   SING  N  N  38  
7KP  CAJ  H9   SING  N  N  39  
7KP  CAL  H10  SING  N  N  40  
7KP  CAM  H11  SING  N  N  41  
7KP  CAN  H13  SING  N  N  42  
7KP  CAO  H15  SING  N  N  43  
7KP  CAP  H16  SING  N  N  44  
7KP  CAR  H17  SING  N  N  45  
7KP  CAS  H18  SING  N  N  46  
7KP  O2   H19  SING  N  N  47  
7KP  O3   H20  SING  N  N  48  
7KP  O4   H21  SING  N  N  49  
7KP  O6   H22  SING  N  N  50  
7KP  OBA  H23  SING  N  N  51  
7KP  OBB  H24  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
7KP  InChI             InChI                 1.03   "InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20+/m1/s1"  
7KP  InChIKey          InChI                 1.03   HSTZMXCBWJGKHG-UABZBGRASA-N  
7KP  SMILES_CANONICAL  CACTVS                3.385  "OC[C@H]1O[C@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"  
7KP  SMILES            CACTVS                3.385  "OC[CH]1O[CH](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[CH](O)[CH](O)[CH]1O"  
7KP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1/C=C/c2cc(cc(c2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O"  
7KP  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          7KP
_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~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4,5-triol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7KP  "Create component"  2016-11-05  EBI   
7KP  "Initial release"   2017-12-20  RCSB  
7KP  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7KP
_pdbx_chem_comp_synonyms.name        "glycosylated resveratrol"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
