data_D75 # _chem_comp.id D75 _chem_comp.name DAIDZEIN-7-O-GLUCURONIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-09 _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 430.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D75 _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 ? _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 D75 C1 C1 C 0 1 N N S 22.010 42.045 64.125 -3.265 -0.923 -0.221 C1 D75 1 D75 C2 C2 C 0 1 N N R 23.452 41.658 64.441 -4.561 -1.726 -0.078 C2 D75 2 D75 O2 O2 O 0 1 N N N 23.832 40.579 63.591 -4.405 -3.000 -0.706 O2 D75 3 D75 C3 C3 C 0 1 N N S 23.726 41.204 65.884 -5.703 -0.960 -0.751 C3 D75 4 D75 O3 O3 O 0 1 N N N 25.103 41.203 66.227 -6.931 -1.667 -0.560 O3 D75 5 D75 C4 C4 C 0 1 N N S 22.923 42.133 66.777 -5.810 0.433 -0.121 C4 D75 6 D75 O4 O4 O 0 1 N N N 22.986 41.878 67.961 -6.826 1.183 -0.790 O4 D75 7 D75 C5 C5 C 0 1 N N S 21.437 42.069 66.504 -4.466 1.152 -0.262 C5 D75 8 D75 O5 O5 O 0 1 N N N 21.340 42.653 65.220 -3.442 0.371 0.357 O5 D75 9 D75 C6 C6 C 0 1 N N N 20.668 42.857 67.509 -4.544 2.500 0.407 C6 D75 10 D75 O10 O10 O 0 1 N N N 21.967 43.127 63.203 -2.205 -1.605 0.453 O10 D75 11 D75 C11 C11 C 0 1 Y N N 22.607 42.031 60.628 0.108 -1.694 0.965 C11 D75 12 D75 C12 C12 C 0 1 Y N N 21.787 43.006 61.775 -0.960 -1.078 0.334 C12 D75 13 D75 C13 C13 C 0 1 Y N N 20.792 43.931 60.922 -0.769 0.077 -0.421 C13 D75 14 D75 C14 C14 C 0 1 Y N N 20.622 43.912 59.597 0.480 0.615 -0.552 C14 D75 15 D75 C15 C15 C 0 1 Y N N 21.148 43.272 58.903 1.565 0.003 0.073 C15 D75 16 D75 C16 C16 C 0 1 Y N N 22.187 42.274 59.310 1.383 -1.156 0.850 C16 D75 17 D75 C17 C17 C 0 1 N N N 20.961 43.212 57.207 2.933 0.541 -0.057 C17 D75 18 D75 C18 C18 C 0 1 N N N 21.692 42.361 56.600 4.019 -0.347 0.399 C18 D75 19 D75 C19 C19 C 0 1 N N N 22.361 41.758 56.975 3.685 -1.443 1.130 C19 D75 20 D75 O20 O20 O 0 1 N N N 22.681 41.586 58.075 2.428 -1.736 1.470 O20 D75 21 D75 C21 C21 C 0 1 Y N N 21.573 42.305 55.062 5.435 -0.053 0.069 C21 D75 22 D75 C22 C22 C 0 1 Y N N 21.777 43.589 54.287 6.154 -0.919 -0.754 C22 D75 23 D75 C23 C23 C 0 1 Y N N 21.699 43.605 52.929 7.471 -0.642 -1.059 C23 D75 24 D75 C24 C24 C 0 1 Y N N 21.440 42.335 52.175 8.079 0.496 -0.549 C24 D75 25 D75 C25 C25 C 0 1 Y N N 21.281 41.183 52.873 7.365 1.360 0.270 C25 D75 26 D75 C26 C26 C 0 1 Y N N 21.351 41.169 54.391 6.047 1.092 0.575 C26 D75 27 D75 O27 O27 O 0 1 N N N 20.042 44.051 56.554 3.152 1.650 -0.513 O27 D75 28 D75 O28 O28 O 0 1 N N N 21.367 42.346 50.760 9.376 0.766 -0.852 O28 D75 29 D75 O6A O6A O 0 1 N N N 19.735 42.301 68.175 -5.372 3.441 -0.075 O6A D75 30 D75 O6B O6B O 0 1 N N N 20.931 44.081 67.681 -3.863 2.734 1.377 O6B D75 31 D75 H1 H1 H 0 1 N N N 21.459 41.171 63.748 -3.016 -0.819 -1.277 H1 D75 32 D75 H2 H2 H 0 1 N N N 24.092 42.529 64.233 -4.788 -1.866 0.979 H2 D75 33 D75 H3 H3 H 0 1 N N N 23.321 40.188 65.999 -5.500 -0.863 -1.817 H3 D75 34 D75 H4 H4 H 0 1 N N N 23.253 43.160 66.561 -6.063 0.337 0.935 H4 D75 35 D75 H5 H5 H 0 1 N N N 21.099 41.022 66.498 -4.233 1.284 -1.319 H5 D75 36 D75 H11 H11 H 0 1 N N N 23.365 41.308 60.891 -0.051 -2.590 1.548 H11 D75 37 D75 H22 H22 H 0 1 N N N 21.987 44.505 54.819 5.682 -1.805 -1.151 H22 D75 38 D75 H13 H13 H 0 1 N N N 20.198 44.643 61.476 -1.612 0.549 -0.904 H13 D75 39 D75 H23 H23 H 0 1 N N N 21.824 44.534 52.393 8.029 -1.312 -1.696 H23 D75 40 D75 H14 H14 H 0 1 N N N 19.896 44.596 59.183 0.626 1.510 -1.138 H14 D75 41 D75 H25 H25 H 0 1 N N N 21.102 40.260 52.341 7.841 2.245 0.666 H25 D75 42 D75 H26 H26 H 0 1 N N N 21.221 40.241 54.929 5.492 1.765 1.212 H26 D75 43 D75 HO28 HO28 H 0 0 N N N 21.198 41.466 50.444 9.491 1.301 -1.649 HO28 D75 44 D75 HO2 HO2 H 0 1 N N N 24.729 40.329 63.778 -3.694 -3.538 -0.333 HO2 D75 45 D75 HO3 HO3 H 0 1 N N N 25.206 40.915 67.126 -6.931 -2.561 -0.930 HO3 D75 46 D75 HO4 HO4 H 0 1 N N N 22.460 42.501 68.448 -6.948 2.077 -0.442 HO4 D75 47 D75 HO6A HO6A H 0 0 N N N 19.336 42.939 68.755 -5.387 4.290 0.387 HO6A D75 48 D75 H19 H19 H 0 1 N N N 22.887 41.155 56.249 4.474 -2.105 1.455 H19 D75 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 D75 O10 C1 SING N N 1 D75 H1 C1 SING N N 2 D75 C1 C2 SING N N 3 D75 C1 O5 SING N N 4 D75 O2 C2 SING N N 5 D75 H2 C2 SING N N 6 D75 C2 C3 SING N N 7 D75 HO2 O2 SING N N 8 D75 C3 H3 SING N N 9 D75 C3 O3 SING N N 10 D75 C3 C4 SING N N 11 D75 HO3 O3 SING N N 12 D75 C5 C4 SING N N 13 D75 H4 C4 SING N N 14 D75 C4 O4 SING N N 15 D75 O4 HO4 SING N N 16 D75 O5 C5 SING N N 17 D75 C5 H5 SING N N 18 D75 C5 C6 SING N N 19 D75 C6 O6B DOUB N N 20 D75 C6 O6A SING N N 21 D75 C12 O10 SING N N 22 D75 C16 C11 DOUB Y N 23 D75 C11 H11 SING N N 24 D75 C11 C12 SING Y N 25 D75 C13 C12 DOUB Y N 26 D75 C14 C13 SING Y N 27 D75 C13 H13 SING N N 28 D75 C15 C14 DOUB Y N 29 D75 H14 C14 SING N N 30 D75 C17 C15 SING N N 31 D75 C15 C16 SING Y N 32 D75 O20 C16 SING N N 33 D75 O27 C17 DOUB N N 34 D75 C18 C17 SING N N 35 D75 C21 C18 SING N N 36 D75 C18 C19 DOUB N N 37 D75 C19 O20 SING N N 38 D75 H19 C19 SING N N 39 D75 C22 C21 DOUB Y N 40 D75 C26 C21 SING Y N 41 D75 C23 C22 SING Y N 42 D75 C22 H22 SING N N 43 D75 C24 C23 DOUB Y N 44 D75 H23 C23 SING N N 45 D75 O28 C24 SING N N 46 D75 C24 C25 SING Y N 47 D75 H25 C25 SING N N 48 D75 C25 C26 DOUB Y N 49 D75 C26 H26 SING N N 50 D75 HO28 O28 SING N N 51 D75 O6A HO6A 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 D75 InChI InChI 1.03 "InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1" D75 InChIKey InChI 1.03 MMIBOZXVZLENRZ-ZFORQUDYSA-N D75 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4ccc(O)cc4)c2" D75 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc3c(OC=C(C3=O)c4ccc(O)cc4)c2" D75 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C2=COc3cc(ccc3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O" D75 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C2=COc3cc(ccc3C2=O)OC4C(C(C(C(O4)C(=O)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 D75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5R,6S)-6-[3-(4-hydroxyphenyl)-4-oxidanylidene-chromen-7-yl]oxy-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 D75 "Create component" 2015-03-09 EBI D75 "Initial release" 2015-10-21 RCSB #