data_XEG # _chem_comp.id XEG _chem_comp.name "(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-08 _chem_comp.pdbx_modified_date 2011-07-29 _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 442.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XEG _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 3QMU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 XEG OAA OAA O 0 1 N N N -29.662 51.430 24.703 0.677 -1.577 -1.677 OAA XEG 1 XEG OAB OAB O 0 1 N N N -25.392 49.053 32.858 -7.424 -0.738 -0.033 OAB XEG 2 XEG OAC OAC O 0 1 N N N -32.305 53.218 33.690 1.356 5.372 -1.000 OAC XEG 3 XEG OAD OAD O 0 1 N N N -29.684 53.554 33.895 1.866 4.102 1.390 OAD XEG 4 XEG OAE OAE O 0 1 N N N -29.760 46.043 25.846 5.564 -2.741 -1.813 OAE XEG 5 XEG OAF OAF O 0 1 N N N -33.709 48.475 27.182 4.922 -0.470 2.329 OAF XEG 6 XEG OAG OAG O 0 1 N N N -28.575 47.032 29.806 -3.728 -3.685 0.468 OAG XEG 7 XEG OAH OAH O 0 1 N N N -32.384 46.020 26.675 6.576 -1.757 0.547 OAH XEG 8 XEG CAI CAI C 0 1 Y N N -32.073 52.454 31.409 -0.389 3.823 -1.461 CAI XEG 9 XEG CAJ CAJ C 0 1 Y N N -31.251 52.171 30.325 -1.132 2.718 -1.090 CAJ XEG 10 XEG CAK CAK C 0 1 Y N N -27.001 48.030 31.327 -5.584 -2.225 0.215 CAK XEG 11 XEG CAL CAL C 0 1 Y N N -29.774 48.453 25.824 3.401 -1.957 -1.228 CAL XEG 12 XEG CAM CAM C 0 1 Y N N -31.756 49.635 26.503 3.075 -0.804 0.874 CAM XEG 13 XEG CAN CAN C 0 1 Y N N -26.529 50.459 31.284 -5.214 0.136 -0.002 CAN XEG 14 XEG CAO CAO C 0 1 Y N N -29.340 52.789 31.634 0.131 2.539 0.939 CAO XEG 15 XEG CAP CAP C 0 1 N N N -29.117 49.653 28.566 -1.863 -1.605 0.379 CAP XEG 16 XEG OAQ OAQ O 0 1 N N N -29.229 51.463 26.893 0.313 -0.513 0.237 OAQ XEG 17 XEG OAR OAR O 0 1 N N N -27.667 51.864 29.674 -3.023 1.017 0.032 OAR XEG 18 XEG CAS CAS C 0 1 N N N -29.766 50.927 25.868 1.125 -1.143 -0.635 CAS XEG 19 XEG CAT CAT C 0 1 Y N N -26.304 49.182 31.832 -6.084 -0.940 0.059 CAT XEG 20 XEG CAU CAU C 0 1 Y N N -31.526 52.904 32.599 0.621 4.288 -0.635 CAU XEG 21 XEG CAV CAV C 0 1 Y N N -30.171 53.069 32.708 0.882 3.643 0.571 CAV XEG 22 XEG CAW CAW C 0 1 Y N N -30.422 47.243 26.045 4.743 -2.106 -0.934 CAW XEG 23 XEG CAX CAX C 0 1 Y N N -32.409 48.439 26.724 4.418 -0.957 1.163 CAX XEG 24 XEG CAY CAY C 0 1 Y N N -27.924 48.162 30.267 -4.218 -2.426 0.315 CAY XEG 25 XEG CAZ CAZ C 0 1 Y N N -30.454 49.632 26.048 2.558 -1.304 -0.324 CAZ XEG 26 XEG CBA CBA C 0 1 Y N N -29.874 52.333 30.433 -0.869 2.074 0.105 CBA XEG 27 XEG CBB CBB C 0 1 Y N N -31.742 47.232 26.494 5.256 -1.608 0.261 CBB XEG 28 XEG CBC CBC C 0 1 Y N N -27.453 50.606 30.222 -3.841 -0.065 0.102 CBC XEG 29 XEG CBD CBD C 0 1 Y N N -28.151 49.458 29.709 -3.344 -1.346 0.261 CBD XEG 30 XEG CBE CBE C 0 1 N N S -29.513 51.078 28.254 -1.085 -0.391 -0.134 CBE XEG 31 XEG CBF CBF C 0 1 N N R -28.958 52.098 29.226 -1.681 0.869 0.504 CBF XEG 32 XEG HOAB HOAB H 0 0 N N N -25.027 49.905 33.067 -7.859 -0.591 0.818 HOAB XEG 33 XEG HOAC HOAC H 0 0 N N N -31.749 53.506 34.404 0.992 6.215 -0.698 HOAC XEG 34 XEG HOAD HOAD H 0 0 N N N -30.402 53.682 34.504 2.732 3.705 1.225 HOAD XEG 35 XEG HOAE HOAE H 0 0 N N N -30.346 45.321 26.042 5.974 -2.154 -2.463 HOAE XEG 36 XEG HOAF HOAF H 0 0 N N N -34.032 47.588 27.289 4.895 -1.100 3.062 HOAF XEG 37 XEG HOAG HOAG H 0 0 N N N -29.161 47.270 29.097 -3.535 -4.135 -0.366 HOAG XEG 38 XEG HOAH HOAH H 0 0 N N N -33.270 46.173 26.981 7.131 -1.029 0.235 HOAH XEG 39 XEG HAI HAI H 0 1 N N N -33.142 52.323 31.323 -0.594 4.322 -2.397 HAI XEG 40 XEG HAJ HAJ H 0 1 N N N -31.682 51.825 29.397 -1.919 2.357 -1.735 HAJ XEG 41 XEG HAK HAK H 0 1 N N N -26.817 47.058 31.761 -6.260 -3.066 0.262 HAK XEG 42 XEG HAL HAL H 0 1 N N N -28.750 48.470 25.481 3.005 -2.340 -2.157 HAL XEG 43 XEG HAM HAM H 0 1 N N N -32.263 50.571 26.686 2.425 -0.300 1.574 HAM XEG 44 XEG HAN HAN H 0 1 N N N -26.001 51.319 31.670 -5.603 1.136 -0.124 HAN XEG 45 XEG HAO HAO H 0 1 N N N -28.273 52.926 31.730 0.332 2.036 1.873 HAO XEG 46 XEG HAP HAP H 0 1 N N N -30.038 49.108 28.822 -1.608 -1.784 1.423 HAP XEG 47 XEG HAPA HAPA H 0 0 N N N -28.640 49.243 27.664 -1.600 -2.481 -0.214 HAPA XEG 48 XEG HBE HBE H 0 1 N N N -30.606 51.081 28.380 -1.173 -0.330 -1.219 HBE XEG 49 XEG HBF HBF H 0 1 N N N -28.915 53.007 28.608 -1.679 0.767 1.589 HBF XEG 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 XEG OAA CAS DOUB N N 1 XEG CAT OAB SING N N 2 XEG OAB HOAB SING N N 3 XEG CAU OAC SING N N 4 XEG OAC HOAC SING N N 5 XEG CAV OAD SING N N 6 XEG OAD HOAD SING N N 7 XEG OAE CAW SING N N 8 XEG OAE HOAE SING N N 9 XEG CAX OAF SING N N 10 XEG OAF HOAF SING N N 11 XEG OAG CAY SING N N 12 XEG OAG HOAG SING N N 13 XEG CBB OAH SING N N 14 XEG OAH HOAH SING N N 15 XEG CAJ CAI DOUB Y N 16 XEG CAI CAU SING Y N 17 XEG CAI HAI SING N N 18 XEG CAJ CBA SING Y N 19 XEG CAJ HAJ SING N N 20 XEG CAY CAK DOUB Y N 21 XEG CAK CAT SING Y N 22 XEG CAK HAK SING N N 23 XEG CAL CAW DOUB Y N 24 XEG CAL CAZ SING Y N 25 XEG CAL HAL SING N N 26 XEG CAZ CAM DOUB Y N 27 XEG CAM CAX SING Y N 28 XEG CAM HAM SING N N 29 XEG CBC CAN SING Y N 30 XEG CAN CAT DOUB Y N 31 XEG CAN HAN SING N N 32 XEG CBA CAO DOUB Y N 33 XEG CAO CAV SING Y N 34 XEG CAO HAO SING N N 35 XEG CBE CAP SING N N 36 XEG CAP CBD SING N N 37 XEG CAP HAP SING N N 38 XEG CAP HAPA SING N N 39 XEG CAS OAQ SING N N 40 XEG OAQ CBE SING N N 41 XEG CBF OAR SING N N 42 XEG OAR CBC SING N N 43 XEG CAS CAZ SING N N 44 XEG CAU CAV DOUB Y N 45 XEG CAW CBB SING Y N 46 XEG CBB CAX DOUB Y N 47 XEG CBD CAY SING Y N 48 XEG CBF CBA SING N N 49 XEG CBD CBC DOUB Y N 50 XEG CBE CBF SING N N 51 XEG CBE HBE SING N N 52 XEG CBF HBF SING N N 53 # 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 XEG SMILES ACDLabs 12.01 "O=C(OC2Cc3c(OC2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4" XEG SMILES_CANONICAL CACTVS 3.370 "Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4" XEG SMILES CACTVS 3.370 "Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4ccc(O)c(O)c4" XEG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O" XEG SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O" XEG InChI InChI 1.03 "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1" XEG InChIKey InChI 1.03 LSHVYAFMTMFKBA-PZJWPPBQSA-N # 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 XEG "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" XEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XEG "Create component" 2011-02-08 RCSB XEG "Modify aromatic_flag" 2011-06-04 RCSB XEG "Modify descriptor" 2011-06-04 RCSB #