data_E3U # _chem_comp.id E3U _chem_comp.name "(6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-04 _chem_comp.pdbx_modified_date 2020-02-21 _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 300.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E3U _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 6L1Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 E3U C12 C1 C 0 1 N N N -0.097 -8.245 -24.747 2.299 1.110 0.240 C12 E3U 1 E3U C11 C2 C 0 1 N N N -0.228 -9.159 -23.831 1.415 0.009 0.045 C11 E3U 2 E3U C10 C3 C 0 1 N N N -1.218 -10.802 -27.171 -1.054 2.458 0.665 C10 E3U 3 E3U C16 C4 C 0 1 N N N 0.271 -6.906 -24.364 3.647 0.955 0.268 C16 E3U 4 E3U C15 C5 C 0 1 N N N 0.335 -7.571 -22.094 3.282 -1.467 0.004 C15 E3U 5 E3U C17 C6 C 0 1 N N N 0.476 -6.608 -23.046 4.149 -0.361 0.132 C17 E3U 6 E3U C14 C7 C 0 1 N N N -0.017 -8.856 -22.456 1.927 -1.317 -0.040 C14 E3U 7 E3U C13 C8 C 0 1 N N N -0.317 -8.584 -26.116 1.470 2.354 0.428 C13 E3U 8 E3U C01 C9 C 0 1 Y N N -0.926 -11.770 -24.406 -1.105 -0.270 -0.098 C01 E3U 9 E3U C02 C10 C 0 1 Y N N -0.914 -12.245 -23.088 -1.161 -1.659 -0.265 C02 E3U 10 E3U C03 C11 C 0 1 Y N N -1.260 -12.652 -25.525 -2.295 0.479 0.086 C03 E3U 11 E3U C04 C12 C 0 1 Y N N -1.222 -13.602 -22.841 -2.366 -2.299 -0.222 C04 E3U 12 E3U C05 C13 C 0 1 Y N N -1.562 -13.993 -25.270 -3.507 -0.193 0.132 C05 E3U 13 E3U C06 C14 C 0 1 Y N N -1.549 -14.482 -23.940 -3.540 -1.576 -0.020 C06 E3U 14 E3U C07 C15 C 0 1 N N N -0.634 -10.413 -24.739 0.110 0.438 -0.069 C07 E3U 15 E3U C08 C16 C 0 1 N N R -0.233 -10.049 -26.156 0.116 1.964 -0.190 C08 E3U 16 E3U O09 O1 O 0 1 N N N -1.276 -12.136 -26.979 -2.253 1.827 0.200 O09 E3U 17 E3U O18 O2 O 0 1 N N N 0.786 -5.478 -22.721 5.359 -0.544 0.126 O18 E3U 18 E3U O19 O3 O 0 1 N N N 0.549 -7.255 -20.739 3.811 -2.717 -0.079 O19 E3U 19 E3U O20 O4 O 0 1 N N N 0.821 -9.596 -27.035 0.005 2.410 -1.543 O20 E3U 20 E3U O21 O5 O 0 1 N N N -1.881 -14.857 -26.334 -4.662 0.500 0.326 O21 E3U 21 E3U O22 O6 O 0 1 N N N -1.855 -15.833 -23.687 -4.730 -2.227 0.029 O22 E3U 22 E3U H1 H1 H 0 1 N N N -2.229 -10.388 -27.045 -0.882 2.196 1.709 H1 E3U 23 E3U H2 H2 H 0 1 N N N -0.870 -10.613 -28.197 -1.148 3.540 0.567 H2 E3U 24 E3U H3 H3 H 0 1 N N N 0.385 -6.140 -25.116 4.308 1.799 0.389 H3 E3U 25 E3U H5 H5 H 0 1 N N N -0.131 -9.623 -21.704 1.270 -2.168 -0.134 H5 E3U 26 E3U H6 H6 H 0 1 N N N -1.310 -8.243 -26.445 1.358 2.586 1.487 H6 E3U 27 E3U H7 H7 H 0 1 N N N 0.456 -8.134 -26.756 1.911 3.195 -0.108 H7 E3U 28 E3U H8 H8 H 0 1 N N N -0.672 -11.582 -22.270 -0.254 -2.223 -0.427 H8 E3U 29 E3U H9 H9 H 0 1 N N N -1.213 -13.982 -21.830 -2.409 -3.372 -0.344 H9 E3U 30 E3U H11 H11 H 0 1 N N N 0.782 -6.337 -20.660 4.777 -2.738 -0.041 H11 E3U 31 E3U H12 H12 H 0 1 N N N 1.475 -9.127 -26.530 -0.017 3.372 -1.639 H12 E3U 32 E3U H13 H13 H 0 1 N N N -2.059 -15.726 -25.994 -5.084 0.798 -0.492 H13 E3U 33 E3U H14 H14 H 0 1 N N N -2.046 -16.274 -24.507 -4.985 -2.513 0.916 H14 E3U 34 # # 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 E3U C12 C11 SING N N 1 E3U C12 C16 DOUB N N 2 E3U C12 C13 SING N N 3 E3U C11 C14 SING N N 4 E3U C11 C07 DOUB N N 5 E3U C10 C08 SING N N 6 E3U C10 O09 SING N N 7 E3U C16 C17 SING N N 8 E3U C15 C17 SING N N 9 E3U C15 C14 DOUB N N 10 E3U C15 O19 SING N N 11 E3U C17 O18 DOUB N N 12 E3U C13 C08 SING N N 13 E3U C01 C02 SING Y N 14 E3U C01 C03 DOUB Y N 15 E3U C01 C07 SING N N 16 E3U C02 C04 DOUB Y N 17 E3U C03 C05 SING Y N 18 E3U C03 O09 SING N N 19 E3U C04 C06 SING Y N 20 E3U C05 C06 DOUB Y N 21 E3U C05 O21 SING N N 22 E3U C06 O22 SING N N 23 E3U C07 C08 SING N N 24 E3U C08 O20 SING N N 25 E3U C10 H1 SING N N 26 E3U C10 H2 SING N N 27 E3U C16 H3 SING N N 28 E3U C14 H5 SING N N 29 E3U C13 H6 SING N N 30 E3U C13 H7 SING N N 31 E3U C02 H8 SING N N 32 E3U C04 H9 SING N N 33 E3U O19 H11 SING N N 34 E3U O20 H12 SING N N 35 E3U O21 H13 SING N N 36 E3U O22 H14 SING N N 37 # # 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 E3U InChI InChI 1.03 "InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m0/s1" E3U InChIKey InChI 1.03 HLUCICHZHWJHLL-INIZCTEOSA-N E3U SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2c(OC[C@@]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O" E3U SMILES CACTVS 3.385 "Oc1ccc2c(OC[C]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O" E3U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c2c1C3=C4C=C(C(=O)C=C4C[C@@]3(CO2)O)O)O)O" E3U SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c2c1C3=C4C=C(C(=O)C=C4CC3(CO2)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id E3U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(6~{a}~{R})-3,4,6~{a},10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-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 E3U "Create component" 2019-10-04 PDBJ E3U "Initial release" 2020-02-26 RCSB ##