data_HZ3 # _chem_comp.id HZ3 _chem_comp.name "dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 394.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZ3 _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 2QR9 _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 HZ3 CAK CAK C 0 1 Y N N -6.632 -3.306 20.422 -0.899 -2.468 0.613 CAK HZ3 1 HZ3 CAG CAG C 0 1 Y N N -7.608 -2.381 20.774 -1.836 -3.370 1.069 CAG HZ3 2 HZ3 CAV CAV C 0 1 Y N N -8.923 -2.801 20.843 -3.084 -3.443 0.464 CAV HZ3 3 HZ3 OAC OAC O 0 1 N N N -9.879 -1.903 21.196 -4.005 -4.334 0.916 OAC HZ3 4 HZ3 CAH CAH C 0 1 Y N N -9.281 -4.121 20.553 -3.395 -2.607 -0.601 CAH HZ3 5 HZ3 CAL CAL C 0 1 Y N N -8.311 -5.047 20.191 -2.464 -1.701 -1.063 CAL HZ3 6 HZ3 CAX CAX C 0 1 Y N N -6.985 -4.633 20.148 -1.208 -1.621 -0.455 CAX HZ3 7 HZ3 CAR CAR C 0 1 N N N -5.997 -5.516 19.750 -0.210 -0.655 -0.945 CAR HZ3 8 HZ3 CBB CBB C 0 1 N N R -5.954 -6.083 18.322 1.140 -0.962 -1.605 CBB HZ3 9 HZ3 OAQ OAQ O 0 1 N N N -4.514 -5.926 18.255 1.230 0.146 -2.566 OAQ HZ3 10 HZ3 CAT CAT C 0 1 N N N -5.958 -7.602 18.035 2.190 -0.549 -0.568 CAT HZ3 11 HZ3 CAZ CAZ C 0 1 N N N -6.938 -8.432 17.115 3.082 -1.432 0.208 CAZ HZ3 12 HZ3 OAO OAO O 0 1 N N N -7.302 -9.801 17.472 3.023 -2.767 0.038 OAO HZ3 13 HZ3 CAA CAA C 0 1 N N N -8.336 -9.914 18.505 3.930 -3.575 0.834 CAA HZ3 14 HZ3 OAE OAE O 0 1 N N N -8.132 -7.690 16.742 3.870 -0.956 1.000 OAE HZ3 15 HZ3 CAU CAU C 0 1 N N N -4.824 -8.049 18.700 2.122 0.807 -0.518 CAU HZ3 16 HZ3 CBA CBA C 0 1 N N N -4.267 -9.456 18.672 2.925 1.717 0.323 CBA HZ3 17 HZ3 OAP OAP O 0 1 N N N -3.728 -9.838 19.936 2.731 3.048 0.250 OAP HZ3 18 HZ3 CAB CAB C 0 1 N N N -3.403 -11.255 19.760 3.556 3.882 1.106 CAB HZ3 19 HZ3 OAF OAF O 0 1 N N N -5.215 -10.413 18.126 3.759 1.265 1.081 OAF HZ3 20 HZ3 CBC CBC C 0 1 N N S -4.157 -6.840 19.355 1.020 1.188 -1.552 CBC HZ3 21 HZ3 CAS CAS C 0 1 N N N -4.844 -5.975 20.405 -0.288 0.701 -0.917 CAS HZ3 22 HZ3 CAY CAY C 0 1 Y N N -4.348 -5.734 21.689 -1.389 1.525 -0.388 CAY HZ3 23 HZ3 CAM CAM C 0 1 Y N N -5.152 -5.355 22.756 -2.140 2.329 -1.250 CAM HZ3 24 HZ3 CAI CAI C 0 1 Y N N -4.567 -5.134 23.991 -3.169 3.098 -0.751 CAI HZ3 25 HZ3 CAW CAW C 0 1 Y N N -3.199 -5.294 24.152 -3.461 3.074 0.607 CAW HZ3 26 HZ3 OAD OAD O 0 1 N N N -2.633 -5.072 25.367 -4.476 3.834 1.094 OAD HZ3 27 HZ3 CAJ CAJ C 0 1 Y N N -2.394 -5.656 23.081 -2.717 2.277 1.467 CAJ HZ3 28 HZ3 CAN CAN C 0 1 Y N N -2.981 -5.879 21.868 -1.690 1.500 0.977 CAN HZ3 29 HZ3 HAK HAK H 0 1 N N N -5.598 -3.000 20.360 0.072 -2.412 1.084 HAK HZ3 30 HZ3 HAG HAG H 0 1 N N N -7.344 -1.356 20.989 -1.599 -4.022 1.896 HAG HZ3 31 HZ3 HOAC HOAC H 0 0 N N N -9.792 -1.693 22.118 -4.580 -3.986 1.612 HOAC HZ3 32 HZ3 HAH HAH H 0 1 N N N -10.317 -4.422 20.611 -4.367 -2.666 -1.067 HAH HZ3 33 HZ3 HAL HAL H 0 1 N N N -8.581 -6.064 19.949 -2.706 -1.052 -1.892 HAL HZ3 34 HZ3 HBB HBB H 0 1 N N N -6.774 -5.652 17.728 1.249 -1.965 -2.017 HBB HZ3 35 HZ3 HAA1 1HAA H 0 0 N N N -7.862 -9.942 19.497 3.779 -4.628 0.600 HAA1 HZ3 36 HZ3 HAA2 2HAA H 0 0 N N N -9.010 -9.047 18.445 4.959 -3.296 0.607 HAA2 HZ3 37 HZ3 HAA3 3HAA H 0 0 N N N -8.912 -10.838 18.347 3.733 -3.405 1.893 HAA3 HZ3 38 HZ3 HAB1 1HAB H 0 0 N N N -3.322 -11.482 18.687 3.300 4.930 0.949 HAB1 HZ3 39 HZ3 HAB2 2HAB H 0 0 N N N -2.446 -11.476 20.255 3.381 3.617 2.149 HAB2 HZ3 40 HZ3 HAB3 3HAB H 0 0 N N N -4.198 -11.871 20.206 4.607 3.725 0.863 HAB3 HZ3 41 HZ3 HBC HBC H 0 1 N N N -3.195 -7.178 19.769 1.028 2.217 -1.913 HBC HZ3 42 HZ3 HAM HAM H 0 1 N N N -6.217 -5.235 22.624 -1.914 2.348 -2.306 HAM HZ3 43 HZ3 HAI HAI H 0 1 N N N -5.177 -4.836 24.831 -3.749 3.720 -1.417 HAI HZ3 44 HZ3 HOAD HOAD H 0 0 N N N -1.689 -5.020 25.272 -5.333 3.385 1.103 HOAD HZ3 45 HZ3 HAJ HAJ H 0 1 N N N -1.326 -5.759 23.204 -2.948 2.262 2.523 HAJ HZ3 46 HZ3 HAN HAN H 0 1 N N N -2.367 -6.175 21.030 -1.116 0.877 1.646 HAN HZ3 47 # 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 HZ3 OAE CAZ DOUB N N 1 HZ3 CAZ OAO SING N N 2 HZ3 CAZ CAT SING N N 3 HZ3 OAO CAA SING N N 4 HZ3 CAT CBB SING N N 5 HZ3 CAT CAU DOUB N N 6 HZ3 OAF CBA DOUB N N 7 HZ3 OAQ CBB SING N N 8 HZ3 OAQ CBC SING N N 9 HZ3 CBB CAR SING N N 10 HZ3 CBA CAU SING N N 11 HZ3 CBA OAP SING N N 12 HZ3 CAU CBC SING N N 13 HZ3 CBC CAS SING N N 14 HZ3 CAR CAX SING N N 15 HZ3 CAR CAS DOUB N N 16 HZ3 CAB OAP SING N N 17 HZ3 CAX CAL DOUB Y N 18 HZ3 CAX CAK SING Y N 19 HZ3 CAL CAH SING Y N 20 HZ3 CAS CAY SING N N 21 HZ3 CAK CAG DOUB Y N 22 HZ3 CAH CAV DOUB Y N 23 HZ3 CAG CAV SING Y N 24 HZ3 CAV OAC SING N N 25 HZ3 CAY CAN DOUB Y N 26 HZ3 CAY CAM SING Y N 27 HZ3 CAN CAJ SING Y N 28 HZ3 CAM CAI DOUB Y N 29 HZ3 CAJ CAW DOUB Y N 30 HZ3 CAI CAW SING Y N 31 HZ3 CAW OAD SING N N 32 HZ3 CAK HAK SING N N 33 HZ3 CAG HAG SING N N 34 HZ3 OAC HOAC SING N N 35 HZ3 CAH HAH SING N N 36 HZ3 CAL HAL SING N N 37 HZ3 CBB HBB SING N N 38 HZ3 CAA HAA1 SING N N 39 HZ3 CAA HAA2 SING N N 40 HZ3 CAA HAA3 SING N N 41 HZ3 CAB HAB1 SING N N 42 HZ3 CAB HAB2 SING N N 43 HZ3 CAB HAB3 SING N N 44 HZ3 CBC HBC SING N N 45 HZ3 CAM HAM SING N N 46 HZ3 CAI HAI SING N N 47 HZ3 OAD HOAD SING N N 48 HZ3 CAJ HAJ SING N N 49 HZ3 CAN HAN SING N N 50 # 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 HZ3 SMILES ACDLabs 10.04 "O=C(OC)C4=C(C(=O)OC)C2OC4C(=C2c1ccc(O)cc1)c3ccc(O)cc3" HZ3 SMILES_CANONICAL CACTVS 3.341 "COC(=O)C1=C([C@H]2O[C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC" HZ3 SMILES CACTVS 3.341 "COC(=O)C1=C([CH]2O[CH]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC" HZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC" HZ3 SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C1=C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC" HZ3 InChI InChI 1.03 "InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+" HZ3 InChIKey InChI 1.03 CRLQCBACIMUGDZ-BGYRXZFFSA-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 HZ3 "SYSTEMATIC NAME" ACDLabs 10.04 "dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate" HZ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "dimethyl (1R,4S)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-5,6-dicarboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HZ3 "Create component" 2007-08-15 RCSB HZ3 "Modify aromatic_flag" 2011-06-04 RCSB HZ3 "Modify descriptor" 2011-06-04 RCSB #