data_83X
# 
_chem_comp.id                                    83X 
_chem_comp.name                                  "1-[2,4,6-tris(oxidanyl)phenyl]ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-04-11 
_chem_comp.pdbx_modified_date                    2018-04-27 
_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                        168.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     83X 
_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        5XEY 
_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 
83X C1 C1 C 0 1 Y N N 53.402 28.882 129.262 -0.553 0.000  -0.030 C1 83X 1  
83X C2 C2 C 0 1 Y N N 52.032 28.261 129.361 0.155  -1.216 0.011  C2 83X 2  
83X C3 C3 C 0 1 Y N N 50.980 28.993 129.767 1.536  -1.205 0.047  C3 83X 3  
83X C4 C4 C 0 1 Y N N 51.139 30.440 130.157 2.227  0.001  0.045  C4 83X 4  
83X C5 C5 C 0 1 Y N N 52.354 31.028 130.081 1.537  1.206  0.005  C5 83X 5  
83X C6 C6 C 0 1 Y N N 53.539 30.197 129.616 0.156  1.216  -0.032 C6 83X 6  
83X O1 O1 O 0 1 N N N 51.844 26.910 128.995 -0.517 -2.394 0.014  O1 83X 7  
83X O2 O2 O 0 1 N N N 54.780 30.851 129.568 -0.515 2.394  -0.071 O2 83X 8  
83X O3 O3 O 0 1 N N N 49.999 31.152 130.584 3.583  0.001  0.082  O3 83X 9  
83X O4 O4 O 0 1 N N N 54.516 27.172 127.929 -2.587 -0.001 -1.145 O4 83X 10 
83X C7 C7 C 0 1 N N N 54.570 27.986 128.832 -2.013 -0.000 -0.075 C7 83X 11 
83X C8 C8 C 0 1 N N N 55.851 28.005 129.635 -2.807 0.000  1.206  C8 83X 12 
83X H1 H1 H 0 1 N N N 50.003 28.536 129.815 2.081  -2.137 0.079  H1 83X 13 
83X H2 H2 H 0 1 N N N 52.480 32.068 130.345 2.083  2.138  0.003  H2 83X 14 
83X H3 H3 H 0 1 N N N 52.622 26.590 128.553 -0.688 -2.752 -0.868 H3 83X 15 
83X H4 H4 H 0 1 N N N 54.674 31.752 129.849 -0.733 2.752  0.800  H4 83X 16 
83X H5 H5 H 0 1 N N N 50.244 32.045 130.796 4.000  -0.015 -0.791 H5 83X 17 
83X H6 H6 H 0 1 N N N 56.541 27.244 129.243 -2.922 -1.023 1.562  H6 83X 18 
83X H7 H7 H 0 1 N N N 56.318 28.998 129.557 -2.283 0.590  1.958  H7 83X 19 
83X H8 H8 H 0 1 N N N 55.626 27.788 130.690 -3.790 0.435  1.024  H8 83X 20 
# 
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 
83X O4 C7 DOUB N N 1  
83X C7 C1 SING N N 2  
83X C7 C8 SING N N 3  
83X O1 C2 SING N N 4  
83X C1 C2 DOUB Y N 5  
83X C1 C6 SING Y N 6  
83X C2 C3 SING Y N 7  
83X O2 C6 SING N N 8  
83X C6 C5 DOUB Y N 9  
83X C3 C4 DOUB Y N 10 
83X C5 C4 SING Y N 11 
83X C4 O3 SING N N 12 
83X C3 H1 SING N N 13 
83X C5 H2 SING N N 14 
83X O1 H3 SING N N 15 
83X O2 H4 SING N N 16 
83X O3 H5 SING N N 17 
83X C8 H6 SING N N 18 
83X C8 H7 SING N N 19 
83X C8 H8 SING N N 20 
# 
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 
83X InChI            InChI                1.03  "InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3" 
83X InChIKey         InChI                1.03  XLEYFDVVXLMULC-UHFFFAOYSA-N                                     
83X SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1c(O)cc(O)cc1O"                                         
83X SMILES           CACTVS               3.385 "CC(=O)c1c(O)cc(O)cc1O"                                         
83X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(cc(cc1O)O)O"                                         
83X SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(cc(cc1O)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 
83X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2,4,6-tris(oxidanyl)phenyl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
83X "Create component" 2017-04-11 PDBJ 
83X "Initial release"  2018-05-02 RCSB 
# 
