data_HW2 # _chem_comp.id HW2 _chem_comp.name isoquercetin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-28 _chem_comp.pdbx_modified_date 2019-12-20 _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 464.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HW2 _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 6QCE _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 HW2 C4 C1 C 0 1 N N S -26.469 26.239 14.065 3.647 -2.086 0.860 C4 HW2 1 HW2 C5 C2 C 0 1 N N R -25.474 25.114 14.162 2.334 -1.745 1.570 C5 HW2 2 HW2 C6 C3 C 0 1 N N N -25.288 24.670 12.726 2.638 -1.139 2.941 C6 HW2 3 HW2 C3 C4 C 0 1 N N S -26.805 26.910 15.459 3.337 -2.637 -0.535 C3 HW2 4 HW2 CBA C5 C 0 1 Y N N -23.919 23.546 18.984 0.766 2.496 -1.192 CBA HW2 5 HW2 CAY C6 C 0 1 Y N N -24.304 22.224 19.167 1.749 3.460 -1.086 CAY HW2 6 HW2 OAZ O1 O 0 1 N N N -23.629 21.136 18.687 2.529 3.758 -2.159 OAZ HW2 7 HW2 CAW C7 C 0 1 Y N N -25.415 21.955 19.960 1.942 4.129 0.123 CAW HW2 8 HW2 OAX O2 O 0 1 N N N -25.757 20.678 20.148 2.909 5.078 0.225 OAX HW2 9 HW2 CAV C8 C 0 1 Y N N -26.169 22.963 20.488 1.148 3.828 1.220 CAV HW2 10 HW2 CAU C9 C 0 1 Y N N -25.811 24.295 20.245 0.165 2.867 1.121 CAU HW2 11 HW2 CAT C10 C 0 1 Y N N -24.726 24.603 19.451 -0.034 2.193 -0.086 CAT HW2 12 HW2 CAH C11 C 0 1 N N N -24.374 25.996 19.305 -1.085 1.164 -0.194 CAH HW2 13 HW2 OAI O3 O 0 1 N N N -24.877 26.870 20.260 -2.318 1.449 0.259 OAI HW2 14 HW2 CAJ C12 C 0 1 Y N N -24.596 28.220 20.317 -3.333 0.562 0.196 CAJ HW2 15 HW2 CAK C13 C 0 1 Y N N -25.087 29.033 21.350 -4.593 0.891 0.672 CAK HW2 16 HW2 CAL C14 C 0 1 Y N N -24.759 30.396 21.417 -5.625 -0.032 0.600 CAL HW2 17 HW2 OAM O4 O 0 1 N N N -25.244 31.186 22.424 -6.855 0.298 1.069 OAM HW2 18 HW2 CAN C15 C 0 1 Y N N -23.946 30.957 20.439 -5.412 -1.292 0.051 CAN HW2 19 HW2 CAO C16 C 0 1 Y N N -23.471 30.150 19.410 -4.163 -1.638 -0.430 CAO HW2 20 HW2 OAP O5 O 0 1 N N N -22.671 30.664 18.442 -3.954 -2.867 -0.966 OAP HW2 21 HW2 CAQ C17 C 0 1 Y N N -23.784 28.777 19.333 -3.116 -0.711 -0.360 CAQ HW2 22 HW2 CAR C18 C 0 1 N N N -23.316 27.966 18.310 -1.771 -1.039 -0.861 CAR HW2 23 HW2 OAS O6 O 0 1 N N N -22.726 28.465 17.364 -1.528 -2.128 -1.357 OAS HW2 24 HW2 CAG C19 C 0 1 N N N -23.605 26.599 18.320 -0.772 -0.037 -0.755 CAG HW2 25 HW2 O1 O7 O 0 1 N N N -23.304 25.920 17.200 0.491 -0.278 -1.200 O1 HW2 26 HW2 C1 C20 C 0 1 N N S -24.566 25.816 16.326 1.240 -1.282 -0.513 C1 HW2 27 HW2 O5 O8 O 0 1 N N N -24.270 25.621 14.867 1.600 -0.804 0.784 O5 HW2 28 HW2 O6 O9 O 0 1 N N N -25.604 23.259 12.591 1.415 -0.929 3.650 O6 HW2 29 HW2 O4 O10 O 0 1 N N N -27.648 25.658 13.442 4.357 -3.070 1.615 O4 HW2 30 HW2 O3 O11 O 0 1 N N N -27.251 28.260 15.208 4.558 -2.889 -1.232 O3 HW2 31 HW2 C2 C21 C 0 1 N N R -25.644 27.000 16.492 2.509 -1.604 -1.307 C2 HW2 32 HW2 O2 O12 O 0 1 N N N -26.279 27.072 17.824 2.152 -2.137 -2.584 O2 HW2 33 HW2 H1 H1 H 0 1 N N N -26.056 27.019 13.408 4.256 -1.187 0.769 H1 HW2 34 HW2 H2 H2 H 0 1 N N N -25.916 24.289 14.739 1.744 -2.653 1.696 H2 HW2 35 HW2 H3 H3 H 0 1 N N N -24.243 24.838 12.426 3.274 -1.819 3.507 H3 HW2 36 HW2 H4 H4 H 0 1 N N N -25.955 25.255 12.076 3.151 -0.186 2.811 H4 HW2 37 HW2 H5 H5 H 0 1 N N N -27.623 26.334 15.917 2.770 -3.563 -0.443 H5 HW2 38 HW2 H6 H6 H 0 1 N N N -22.991 23.766 18.478 0.612 1.981 -2.129 H6 HW2 39 HW2 H7 H7 H 0 1 N N N -24.086 20.342 18.940 2.175 4.462 -2.719 H7 HW2 40 HW2 H8 H8 H 0 1 N N N -26.526 20.634 20.704 2.609 5.970 0.005 H8 HW2 41 HW2 H9 H9 H 0 1 N N N -27.036 22.735 21.090 1.301 4.348 2.154 H9 HW2 42 HW2 H10 H10 H 0 1 N N N -26.392 25.092 20.685 -0.451 2.635 1.977 H10 HW2 43 HW2 H11 H11 H 0 1 N N N -25.728 28.603 22.106 -4.770 1.866 1.101 H11 HW2 44 HW2 H12 H12 H 0 1 N N N -25.779 30.662 23.009 -7.433 0.703 0.408 H12 HW2 45 HW2 H13 H13 H 0 1 N N N -23.687 32.005 20.477 -6.225 -2.001 0.001 H13 HW2 46 HW2 H14 H14 H 0 1 N N N -22.483 29.993 17.796 -4.115 -2.914 -1.918 H14 HW2 47 HW2 H15 H15 H 0 1 N N N -25.087 24.906 16.658 0.635 -2.184 -0.414 H15 HW2 48 HW2 H16 H16 H 0 1 N N N -25.484 22.992 11.687 1.532 -0.545 4.530 H16 HW2 49 HW2 H17 H17 H 0 1 N N N -28.320 26.324 13.352 5.201 -3.334 1.223 H17 HW2 50 HW2 H18 H18 H 0 1 N N N -27.459 28.684 16.032 4.436 -3.240 -2.125 H18 HW2 51 HW2 H19 H19 H 0 1 N N N -25.111 27.945 16.309 3.095 -0.695 -1.441 H19 HW2 52 HW2 H20 H20 H 0 1 N N N -25.607 27.129 18.493 1.626 -1.535 -3.128 H20 HW2 53 # # 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 HW2 O6 C6 SING N N 1 HW2 C6 C5 SING N N 2 HW2 O4 C4 SING N N 3 HW2 C4 C5 SING N N 4 HW2 C4 C3 SING N N 5 HW2 C5 O5 SING N N 6 HW2 O5 C1 SING N N 7 HW2 O3 C3 SING N N 8 HW2 C3 C2 SING N N 9 HW2 C1 C2 SING N N 10 HW2 C1 O1 SING N N 11 HW2 C2 O2 SING N N 12 HW2 O1 CAG SING N N 13 HW2 OAS CAR DOUB N N 14 HW2 CAR CAG SING N N 15 HW2 CAR CAQ SING N N 16 HW2 CAG CAH DOUB N N 17 HW2 OAP CAO SING N N 18 HW2 OAZ CAY SING N N 19 HW2 CBA CAY DOUB Y N 20 HW2 CBA CAT SING Y N 21 HW2 CAY CAW SING Y N 22 HW2 CAH CAT SING N N 23 HW2 CAH OAI SING N N 24 HW2 CAQ CAO DOUB Y N 25 HW2 CAQ CAJ SING Y N 26 HW2 CAO CAN SING Y N 27 HW2 CAT CAU DOUB Y N 28 HW2 CAW OAX SING N N 29 HW2 CAW CAV DOUB Y N 30 HW2 CAU CAV SING Y N 31 HW2 OAI CAJ SING N N 32 HW2 CAJ CAK DOUB Y N 33 HW2 CAN CAL DOUB Y N 34 HW2 CAK CAL SING Y N 35 HW2 CAL OAM SING N N 36 HW2 C4 H1 SING N N 37 HW2 C5 H2 SING N N 38 HW2 C6 H3 SING N N 39 HW2 C6 H4 SING N N 40 HW2 C3 H5 SING N N 41 HW2 CBA H6 SING N N 42 HW2 OAZ H7 SING N N 43 HW2 OAX H8 SING N N 44 HW2 CAV H9 SING N N 45 HW2 CAU H10 SING N N 46 HW2 CAK H11 SING N N 47 HW2 OAM H12 SING N N 48 HW2 CAN H13 SING N N 49 HW2 OAP H14 SING N N 50 HW2 C1 H15 SING N N 51 HW2 O6 H16 SING N N 52 HW2 O4 H17 SING N N 53 HW2 O3 H18 SING N N 54 HW2 C2 H19 SING N N 55 HW2 O2 H20 SING N N 56 # # 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 HW2 InChI InChI 1.03 "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1" HW2 InChIKey InChI 1.03 OVSQVDMCBVZWGM-QSOFNFLRSA-N HW2 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O" HW2 SMILES CACTVS 3.385 "OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O" HW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O" HW2 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id HW2 _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-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HW2 "Create component" 2018-12-28 EBI HW2 "Initial release" 2019-12-25 RCSB ##