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 ? ##