data_E6A # _chem_comp.id E6A _chem_comp.name "(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H13 Br O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-20 _chem_comp.pdbx_modified_date 2016-02-12 _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 413.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6A _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 5EAI _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 E6A O40 O1 O 0 1 N N N -54.887 -24.108 -23.954 -0.577 -1.904 -1.719 O40 E6A 1 E6A C23 C1 C 0 1 N N N -55.493 -23.494 -24.824 -1.053 -1.035 -1.020 C23 E6A 2 E6A C24 C2 C 0 1 Y N N -56.579 -22.542 -24.362 -2.403 -1.186 -0.444 C24 E6A 3 E6A C37 C3 C 0 1 Y N N -56.993 -22.482 -23.024 -3.025 -2.429 -0.396 C37 E6A 4 E6A C36 C4 C 0 1 Y N N -57.984 -21.567 -22.643 -4.293 -2.541 0.148 C36 E6A 5 E6A C35 C5 C 0 1 Y N N -58.576 -20.700 -23.575 -4.946 -1.427 0.645 C35 E6A 6 E6A C34 C6 C 0 1 Y N N -58.199 -20.717 -24.924 -4.343 -0.181 0.606 C34 E6A 7 E6A C25 C7 C 0 1 Y N N -57.220 -21.622 -25.358 -3.069 -0.049 0.063 C25 E6A 8 E6A C26 C8 C 0 1 N N N -56.742 -21.668 -26.789 -2.400 1.264 0.009 C26 E6A 9 E6A O38 O2 O 0 1 N N N -57.405 -21.121 -27.663 -2.796 2.190 0.684 O38 E6A 10 E6A C27 C9 C 0 1 N N R -55.423 -22.364 -27.109 -1.207 1.431 -0.907 C27 E6A 11 E6A O41 O3 O 0 1 N N N -55.248 -22.519 -28.529 -1.649 1.486 -2.265 O41 E6A 12 E6A C22 C10 C 0 1 N N R -55.230 -23.689 -26.328 -0.273 0.224 -0.712 C22 E6A 13 E6A C6 C11 C 0 1 N N S -53.858 -24.324 -26.761 0.227 0.188 0.734 C6 E6A 14 E6A C5 C12 C 0 1 N N S -53.924 -25.910 -26.801 1.485 1.057 0.867 C5 E6A 15 E6A BR BR1 BR 0 0 N N N -55.445 -26.644 -25.700 1.079 2.898 0.309 BR E6A 16 E6A C4 C13 C 0 1 N N N -52.643 -26.623 -26.373 2.562 0.481 -0.027 C4 E6A 17 E6A O20 O4 O 0 1 N N N -52.681 -27.724 -25.829 3.218 1.201 -0.748 O20 E6A 18 E6A C18 C14 C 0 1 Y N N -51.310 -25.999 -26.652 2.796 -0.975 0.000 C18 E6A 19 E6A C13 C15 C 0 1 Y N N -51.264 -24.524 -26.539 1.816 -1.823 0.563 C13 E6A 20 E6A C1 C16 C 0 1 N N N -52.552 -23.839 -26.135 0.582 -1.233 1.114 C1 E6A 21 E6A O19 O5 O 0 1 N N N -52.503 -22.899 -25.356 -0.133 -1.873 1.855 O19 E6A 22 E6A C17 C17 C 0 1 Y N N -50.185 -26.721 -27.051 3.965 -1.521 -0.518 C17 E6A 23 E6A C16 C18 C 0 1 Y N N -49.006 -26.025 -27.303 4.157 -2.892 -0.480 C16 E6A 24 E6A C15 C19 C 0 1 Y N N -48.954 -24.630 -27.215 3.197 -3.722 0.070 C15 E6A 25 E6A C14 C20 C 0 1 Y N N -50.070 -23.870 -26.842 2.027 -3.197 0.591 C14 E6A 26 E6A H1 H1 H 0 1 N N N -56.550 -23.138 -22.290 -2.522 -3.303 -0.783 H1 E6A 27 E6A H2 H2 H 0 1 N N N -58.299 -21.528 -21.611 -4.777 -3.506 0.186 H2 E6A 28 E6A H3 H3 H 0 1 N N N -59.336 -20.007 -23.246 -5.935 -1.530 1.067 H3 E6A 29 E6A H4 H4 H 0 1 N N N -58.660 -20.037 -25.625 -4.859 0.684 0.996 H4 E6A 30 E6A H5 H5 H 0 1 N N N -54.629 -21.689 -26.757 -0.676 2.348 -0.653 H5 E6A 31 E6A H6 H6 H 0 1 N N N -55.957 -22.082 -28.985 -2.254 2.216 -2.452 H6 E6A 32 E6A H7 H7 H 0 1 N N N -56.009 -24.375 -26.691 0.575 0.303 -1.393 H7 E6A 33 E6A H8 H8 H 0 1 N N N -53.766 -24.044 -27.821 -0.552 0.561 1.399 H8 E6A 34 E6A H9 H9 H 0 1 N N N -54.169 -26.213 -27.830 1.826 1.051 1.902 H9 E6A 35 E6A H10 H10 H 0 1 N N N -50.228 -27.794 -27.162 4.719 -0.879 -0.950 H10 E6A 36 E6A H11 H11 H 0 1 N N N -48.115 -26.573 -27.572 5.065 -3.316 -0.882 H11 E6A 37 E6A H12 H12 H 0 1 N N N -48.027 -24.124 -27.441 3.362 -4.789 0.092 H12 E6A 38 E6A H13 H13 H 0 1 N N N -50.007 -22.793 -26.790 1.282 -3.851 1.019 H13 E6A 39 # 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 E6A O41 C27 SING N N 1 E6A O38 C26 DOUB N N 2 E6A C16 C15 DOUB Y N 3 E6A C16 C17 SING Y N 4 E6A C15 C14 SING Y N 5 E6A C27 C26 SING N N 6 E6A C27 C22 SING N N 7 E6A C17 C18 DOUB Y N 8 E6A C14 C13 DOUB Y N 9 E6A C5 C6 SING N N 10 E6A C5 C4 SING N N 11 E6A C5 BR SING N N 12 E6A C26 C25 SING N N 13 E6A C6 C22 SING N N 14 E6A C6 C1 SING N N 15 E6A C18 C13 SING Y N 16 E6A C18 C4 SING N N 17 E6A C13 C1 SING N N 18 E6A C4 O20 DOUB N N 19 E6A C22 C23 SING N N 20 E6A C1 O19 DOUB N N 21 E6A C25 C34 DOUB Y N 22 E6A C25 C24 SING Y N 23 E6A C34 C35 SING Y N 24 E6A C23 C24 SING N N 25 E6A C23 O40 DOUB N N 26 E6A C24 C37 DOUB Y N 27 E6A C35 C36 DOUB Y N 28 E6A C37 C36 SING Y N 29 E6A C37 H1 SING N N 30 E6A C36 H2 SING N N 31 E6A C35 H3 SING N N 32 E6A C34 H4 SING N N 33 E6A C27 H5 SING N N 34 E6A O41 H6 SING N N 35 E6A C22 H7 SING N N 36 E6A C6 H8 SING N N 37 E6A C5 H9 SING N N 38 E6A C17 H10 SING N N 39 E6A C16 H11 SING N N 40 E6A C15 H12 SING N N 41 E6A C14 H13 SING N N 42 # 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 E6A InChI InChI 1.03 "InChI=1S/C20H13BrO5/c21-15-13(16(22)9-5-1-3-7-11(9)18(15)24)14-17(23)10-6-2-4-8-12(10)19(25)20(14)26/h1-8,13-15,20,26H/t13-,14+,15+,20-/m1/s1" E6A InChIKey InChI 1.03 OKRIVCINKCLENI-OHNQJVKOSA-N E6A SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1[C@@H]([C@@H]2[C@H](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O" E6A SMILES CACTVS 3.385 "O[CH]1[CH]([CH]2[CH](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O" E6A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=O)[C@@H]([C@H](C2=O)O)[C@@H]3[C@@H](C(=O)c4ccccc4C3=O)Br" E6A SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=O)C(C(C2=O)O)C3C(C(=O)c4ccccc4C3=O)Br" # 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 E6A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E6A "Create component" 2015-10-20 RCSB E6A "Initial release" 2016-02-17 RCSB #