data_B0E # _chem_comp.id B0E _chem_comp.name "1,3-bis(oxidanyl)benzo[c]chromen-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-31 _chem_comp.pdbx_modified_date 2018-10-05 _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 228.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0E _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 5OWE _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 B0E C4 C1 C 0 1 Y N N 5.861 -8.431 5.741 2.683 1.165 0.155 C4 B0E 1 B0E C5 C2 C 0 1 Y N N 6.821 -9.415 5.907 1.320 1.403 0.141 C5 B0E 2 B0E C6 C3 C 0 1 Y N N 7.092 -10.353 4.900 0.434 0.339 -0.052 C6 B0E 3 B0E C11 C4 C 0 1 Y N N 9.291 -13.229 3.842 -3.229 -0.462 0.002 C11 B0E 4 B0E C7 C5 C 0 1 Y N N 8.136 -11.403 4.948 -1.025 0.553 -0.065 C7 B0E 5 B0E C8 C6 C 0 1 Y N N 8.978 -11.589 6.047 -1.604 1.811 -0.140 C8 B0E 6 B0E C9 C7 C 0 1 Y N N 9.953 -12.569 6.041 -2.980 1.926 -0.144 C9 B0E 7 B0E C10 C8 C 0 1 Y N N 10.110 -13.382 4.945 -3.786 0.799 -0.072 C10 B0E 8 B0E C12 C9 C 0 1 Y N N 8.302 -12.246 3.838 -1.846 -0.597 0.004 C12 B0E 9 B0E C3 C10 C 0 1 Y N N 5.134 -8.376 4.559 3.167 -0.124 -0.026 C3 B0E 10 B0E C C11 C 0 1 N N N 7.451 -12.115 2.654 -1.171 -1.904 0.075 C B0E 11 B0E O O1 O 0 1 N N N 7.488 -12.824 1.682 -1.713 -2.866 0.585 O B0E 12 B0E C1 C12 C 0 1 Y N N 6.322 -10.264 3.725 0.925 -0.964 -0.236 C1 B0E 13 B0E C2 C13 C 0 1 Y N N 5.353 -9.296 3.547 2.294 -1.182 -0.227 C2 B0E 14 B0E O1 O2 O 0 1 N N N 6.505 -11.126 2.654 0.073 -1.998 -0.448 O1 B0E 15 B0E O2 O3 O 0 1 N N N 4.202 -7.392 4.386 4.506 -0.350 -0.006 O2 B0E 16 B0E O3 O4 O 0 1 N N N 7.467 -9.435 7.105 0.845 2.663 0.314 O3 B0E 17 B0E H1 H1 H 0 1 N N N 5.679 -7.711 6.525 3.372 1.984 0.303 H1 B0E 18 B0E H2 H2 H 0 1 N N N 9.417 -13.871 2.983 -3.862 -1.335 0.058 H2 B0E 19 B0E H3 H3 H 0 1 N N N 8.865 -10.957 6.915 -0.984 2.694 -0.195 H3 B0E 20 B0E H4 H4 H 0 1 N N N 10.594 -12.696 6.901 -3.434 2.904 -0.203 H4 B0E 21 B0E H5 H5 H 0 1 N N N 10.876 -14.143 4.945 -4.860 0.910 -0.074 H5 B0E 22 B0E H6 H6 H 0 1 N N N 4.776 -9.257 2.635 2.681 -2.181 -0.362 H6 B0E 23 B0E H7 H7 H 0 1 N N N 4.170 -6.846 5.163 4.858 -0.552 0.872 H7 B0E 24 B0E H8 H8 H 0 1 N N N 7.148 -8.725 7.649 0.740 3.160 -0.509 H8 B0E 25 # 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 B0E O C DOUB N N 1 B0E O1 C SING N N 2 B0E O1 C1 SING N N 3 B0E C C12 SING N N 4 B0E C2 C1 DOUB Y N 5 B0E C2 C3 SING Y N 6 B0E C1 C6 SING Y N 7 B0E C12 C11 DOUB Y N 8 B0E C12 C7 SING Y N 9 B0E C11 C10 SING Y N 10 B0E O2 C3 SING N N 11 B0E C3 C4 DOUB Y N 12 B0E C6 C7 SING N N 13 B0E C6 C5 DOUB Y N 14 B0E C10 C9 DOUB Y N 15 B0E C7 C8 DOUB Y N 16 B0E C4 C5 SING Y N 17 B0E C5 O3 SING N N 18 B0E C9 C8 SING Y N 19 B0E C4 H1 SING N N 20 B0E C11 H2 SING N N 21 B0E C8 H3 SING N N 22 B0E C9 H4 SING N N 23 B0E C10 H5 SING N N 24 B0E C2 H6 SING N N 25 B0E O2 H7 SING N N 26 B0E O3 H8 SING N N 27 # 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 B0E InChI InChI 1.03 "InChI=1S/C13H8O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h1-6,14-15H" B0E InChIKey InChI 1.03 VLXAGAKGJMXVQF-UHFFFAOYSA-N B0E SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c2c(OC(=O)c3ccccc23)c1" B0E SMILES CACTVS 3.385 "Oc1cc(O)c2c(OC(=O)c3ccccc23)c1" B0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)-c3c(cc(cc3OC2=O)O)O" B0E SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)-c3c(cc(cc3OC2=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 B0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,3-bis(oxidanyl)benzo[c]chromen-6-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 B0E "Create component" 2017-08-31 EBI B0E "Initial release" 2018-10-10 RCSB #