data_R4G # _chem_comp.id R4G _chem_comp.name "Resveratrol-4'-O-glucuronide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-05 _chem_comp.pdbx_modified_date 2015-10-16 _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 404.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R4G _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 5AKT _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 R4G CAJ CAJ C 0 1 Y N N 21.109 44.169 54.893 -5.578 -1.436 -0.761 CAJ R4G 1 R4G CAK CAK C 0 1 Y N N 21.121 44.183 53.515 -6.946 -1.650 -0.756 CAK R4G 2 R4G OAP OAP O 0 1 N N N 20.926 45.377 52.899 -7.455 -2.801 -1.271 OAP R4G 3 R4G CAL CAL C 0 1 Y N N 21.311 43.003 52.802 -7.799 -0.692 -0.227 CAL R4G 4 R4G CAM CAM C 0 1 Y N N 21.511 41.811 53.494 -7.286 0.484 0.301 CAM R4G 5 R4G OAO OAO O 0 1 N N N 21.697 40.643 52.801 -8.127 1.419 0.818 OAO R4G 6 R4G CAN CAN C 0 1 Y N N 21.530 41.820 54.890 -5.920 0.708 0.301 CAN R4G 7 R4G CAI CAI C 0 1 Y N N 21.411 43.018 55.597 -5.057 -0.253 -0.231 CAI R4G 8 R4G CAH CAH C 0 1 N N N 21.317 43.069 56.987 -3.602 -0.020 -0.234 CAH R4G 9 R4G CAG CAG C 0 1 N N N 21.840 41.945 57.881 -3.103 1.118 0.276 CAG R4G 10 R4G CAC CAC C 0 1 Y N N 21.728 42.002 59.274 -1.648 1.350 0.274 CAC R4G 11 R4G CAD CAD C 0 1 Y N N 22.373 41.037 60.034 -1.127 2.534 0.804 CAD R4G 12 R4G CAE CAE C 0 1 Y N N 22.283 41.056 61.419 0.234 2.747 0.799 CAE R4G 13 R4G CAB CAB C 0 1 Y N N 21.016 43.008 59.930 -0.785 0.386 -0.253 CAB R4G 14 R4G CAA CAA C 0 1 Y N N 20.902 43.009 61.321 0.575 0.608 -0.253 CAA R4G 15 R4G CAF CAF C 0 1 Y N N 21.554 42.036 62.083 1.088 1.788 0.269 CAF R4G 16 R4G O1 O1 O 0 1 N N N 21.486 41.921 63.453 2.430 2.003 0.267 O1 R4G 17 R4G C1 C1 C 0 1 N N S 20.779 42.812 64.373 3.250 0.976 -0.293 C1 R4G 18 R4G O5 O5 O 0 1 N N N 19.504 43.152 63.775 3.146 -0.205 0.505 O5 R4G 19 R4G C5 C5 C 0 1 N N S 18.719 44.004 64.598 3.912 -1.308 0.016 C5 R4G 20 R4G C6 C6 C 0 1 N N N 17.461 44.341 63.786 3.705 -2.500 0.915 C6 R4G 21 R4G OBC OBC O 0 1 N N N 16.365 44.330 64.389 4.249 -3.685 0.594 OBC R4G 22 R4G O6 O6 O 0 1 N N N 17.621 44.587 62.571 3.050 -2.390 1.924 O6 R4G 23 R4G C4 C4 C 0 1 N N S 19.427 45.297 64.882 5.395 -0.931 0.001 C4 R4G 24 R4G O4 O4 O 0 1 N N N 18.805 45.920 65.525 6.157 -2.012 -0.541 O4 R4G 25 R4G C3 C3 C 0 1 N N S 20.725 44.973 65.591 5.588 0.317 -0.866 C3 R4G 26 R4G O3 O3 O 0 1 N N N 21.421 46.166 65.915 6.959 0.719 -0.827 O3 R4G 27 R4G C2 C2 C 0 1 N N R 21.541 44.094 64.645 4.707 1.445 -0.321 C2 R4G 28 R4G O2 O2 O 0 1 N N N 22.802 43.736 65.229 4.824 2.592 -1.164 O2 R4G 29 R4G HAJ HAJ H 0 1 N N N 20.860 45.071 55.432 -4.915 -2.184 -1.169 HAJ R4G 30 R4G HAP HAP H 0 1 N N N 20.956 45.257 51.957 -7.539 -3.517 -0.626 HAP R4G 31 R4G HAL HAL H 0 1 N N N 21.303 43.012 51.722 -8.866 -0.863 -0.225 HAL R4G 32 R4G HAO HAO H 0 1 N N N 21.819 39.927 53.413 -8.307 1.306 1.761 HAO R4G 33 R4G HAN HAN H 0 1 N N N 21.638 40.890 55.429 -5.522 1.624 0.711 HAN R4G 34 R4G HAH HAH H 0 1 N N N 20.859 43.932 57.448 -2.936 -0.765 -0.645 HAH R4G 35 R4G HAG HAG H 0 1 N N N 22.308 41.085 57.425 -3.769 1.862 0.687 HAG R4G 36 R4G HAD HAD H 0 1 N N N 22.949 40.266 59.545 -1.790 3.281 1.215 HAD R4G 37 R4G HAB HAB H 0 1 N N N 20.549 43.794 59.355 -1.183 -0.532 -0.659 HAB R4G 38 R4G HAE HAE H 0 1 N N N 22.790 40.294 61.993 0.638 3.662 1.208 HAE R4G 39 R4G HAA HAA H 0 1 N N N 20.307 43.766 61.811 1.243 -0.137 -0.660 HAA R4G 40 R4G H1 H1 H 0 1 N N N 20.611 42.292 65.328 2.918 0.759 -1.309 H1 R4G 41 R4G H2 H2 H 0 1 N N N 21.696 44.632 63.698 5.027 1.701 0.690 H2 R4G 42 R4G H5 H5 H 0 1 N N N 18.436 43.509 65.538 3.589 -1.555 -0.995 H5 R4G 43 R4G H4 H4 H 0 1 N N N 19.685 45.753 63.915 5.729 -0.724 1.018 H4 R4G 44 R4G HBC HBC H 0 1 N N N 15.666 44.538 63.780 4.089 -4.420 1.201 HBC R4G 45 R4G HA HA H 0 1 N N N 19.254 46.738 65.704 6.078 -2.837 -0.044 HA R4G 46 R4G H3 H3 H 0 1 N N N 20.502 44.401 66.504 5.303 0.094 -1.894 H3 R4G 47 R4G HB HB H 0 1 N N N 22.232 45.949 66.359 7.153 1.505 -1.355 HB R4G 48 R4G HC HC H 0 1 N N N 23.302 44.523 65.411 4.288 3.345 -0.881 HC R4G 49 # 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 R4G CAJ CAK SING Y N 1 R4G CAJ CAI DOUB Y N 2 R4G CAK OAP SING N N 3 R4G CAK CAL DOUB Y N 4 R4G CAL CAM SING Y N 5 R4G CAM OAO SING N N 6 R4G CAM CAN DOUB Y N 7 R4G CAN CAI SING Y N 8 R4G CAI CAH SING N N 9 R4G CAH CAG DOUB N E 10 R4G CAG CAC SING N N 11 R4G CAC CAD SING Y N 12 R4G CAC CAB DOUB Y N 13 R4G CAD CAE DOUB Y N 14 R4G CAE CAF SING Y N 15 R4G CAB CAA SING Y N 16 R4G CAA CAF DOUB Y N 17 R4G CAF O1 SING N N 18 R4G O1 C1 SING N N 19 R4G C1 O5 SING N N 20 R4G C1 C2 SING N N 21 R4G O5 C5 SING N N 22 R4G C5 C6 SING N N 23 R4G C5 C4 SING N N 24 R4G C6 OBC SING N N 25 R4G C6 O6 DOUB N N 26 R4G C4 O4 SING N N 27 R4G C4 C3 SING N N 28 R4G C3 O3 SING N N 29 R4G C3 C2 SING N N 30 R4G C2 O2 SING N N 31 R4G CAJ HAJ SING N N 32 R4G OAP HAP SING N N 33 R4G CAL HAL SING N N 34 R4G OAO HAO SING N N 35 R4G CAN HAN SING N N 36 R4G CAH HAH SING N N 37 R4G CAG HAG SING N N 38 R4G CAD HAD SING N N 39 R4G CAB HAB SING N N 40 R4G CAE HAE SING N N 41 R4G CAA HAA SING N N 42 R4G C1 H1 SING N N 43 R4G C2 H2 SING N N 44 R4G C5 H5 SING N N 45 R4G C4 H4 SING N N 46 R4G OBC HBC SING N N 47 R4G O4 HA SING N N 48 R4G C3 H3 SING N N 49 R4G O3 HB SING N N 50 R4G O2 HC SING N N 51 # 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 R4G InChI InChI 1.03 "InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1" R4G InChIKey InChI 1.03 CDEBVTGYVFHDMA-OTPOQTMVSA-N R4G SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc(cc2)/C=C/c3cc(O)cc(O)c3" R4G SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc(cc2)C=Cc3cc(O)cc(O)c3" R4G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O" R4G SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C=Cc2cc(cc(c2)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier R4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5R,6S)-6-[4-[(E)-2-[3,5-bis(oxidanyl)phenyl]ethenyl]phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R4G "Create component" 2015-03-05 EBI R4G "Other modification" 2015-03-12 EBI R4G "Other modification" 2015-03-13 EBI R4G "Initial release" 2015-10-21 RCSB #