data_5Q6
# 
_chem_comp.id                                    5Q6 
_chem_comp.name                                  "[2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 F N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-09 
_chem_comp.pdbx_modified_date                    2016-11-18 
_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                        325.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5Q6 
_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        5EN4 
_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 
5Q6 C1  C1  C 0 1 Y N N 33.586 7.261 -10.705 4.209  1.196  -1.785 C1  5Q6 1  
5Q6 C2  C2  C 0 1 Y N N 32.251 7.181 -10.352 3.068  0.572  -2.264 C2  5Q6 2  
5Q6 C3  C3  C 0 1 Y N N 31.262 7.533 -11.259 2.246  -0.127 -1.409 C3  5Q6 3  
5Q6 C4  C4  C 0 1 Y N N 31.600 7.981 -12.534 2.561  -0.211 -0.048 C4  5Q6 4  
5Q6 C5  C5  C 0 1 N N N 30.559 8.314 -13.541 1.684  -0.958 0.871  C5  5Q6 5  
5Q6 C6  C6  C 0 1 Y N N 29.171 7.734 -13.453 0.407  -1.524 0.379  C6  5Q6 6  
5Q6 C7  C7  C 0 1 Y N N 28.056 8.556 -13.513 0.357  -2.853 -0.041 C7  5Q6 7  
5Q6 C8  C8  C 0 1 Y N N 26.804 7.971 -13.455 -0.843 -3.374 -0.500 C8  5Q6 8  
5Q6 C9  C9  C 0 1 Y N N 26.698 6.600 -13.339 -1.956 -2.552 -0.524 C9  5Q6 9  
5Q6 C10 C10 C 0 1 Y N N 27.863 5.841 -13.282 -1.839 -1.230 -0.089 C10 5Q6 10 
5Q6 C17 C11 C 0 1 Y N N 32.959 8.084 -12.881 3.715  0.420  0.436  C17 5Q6 11 
5Q6 F   F1  F 0 1 N N N 28.902 4.077 -15.230 -1.687 1.513  0.544  F   5Q6 12 
5Q6 C16 C12 C 0 1 Y N N 28.390 3.539 -14.110 -2.895 1.009  0.211  C16 5Q6 13 
5Q6 C15 C13 C 0 1 Y N N 28.436 2.163 -13.949 -4.010 1.835  0.183  C15 5Q6 14 
5Q6 O2  O1  O 0 1 N N N 28.986 1.385 -14.912 -3.887 3.154  0.491  O2  5Q6 15 
5Q6 C14 C14 C 0 1 Y N N 27.910 1.598 -12.793 -5.249 1.316  -0.160 C14 5Q6 16 
5Q6 C13 C15 C 0 1 Y N N 27.345 2.409 -11.823 -5.380 -0.025 -0.475 C13 5Q6 17 
5Q6 C12 C16 C 0 1 Y N N 27.307 3.783 -11.996 -4.277 -0.855 -0.450 C12 5Q6 18 
5Q6 C11 C17 C 0 1 Y N N 27.839 4.363 -13.148 -3.026 -0.341 -0.112 C11 5Q6 19 
5Q6 N   N1  N 0 1 Y N N 29.089 6.398 -13.342 -0.680 -0.763 0.348  N   5Q6 20 
5Q6 O1  O2  O 0 1 N N N 30.866 9.046 -14.481 2.009  -1.110 2.032  O1  5Q6 21 
5Q6 O3  O3  O 0 1 N N N 33.330 8.664 -14.044 4.031  0.346  1.754  O3  5Q6 22 
5Q6 C   C18 C 0 1 Y N N 33.942 7.691 -11.976 4.538  1.118  -0.443 C   5Q6 23 
5Q6 O   O4  O 0 1 N N N 35.227 7.704 -12.378 5.660  1.733  0.019  O   5Q6 24 
5Q6 H1  H1  H 0 1 N N N 34.351 6.989 -9.992  4.847  1.742  -2.464 H1  5Q6 25 
5Q6 H2  H2  H 0 1 N N N 31.977 6.842 -9.364  2.822  0.635  -3.314 H2  5Q6 26 
5Q6 H3  H3  H 0 1 N N N 30.223 7.459 -10.975 1.357  -0.610 -1.789 H3  5Q6 27 
5Q6 H4  H4  H 0 1 N N N 28.163 9.627 -13.603 1.244  -3.468 -0.010 H4  5Q6 28 
5Q6 H5  H5  H 0 1 N N N 25.915 8.583 -13.500 -0.908 -4.400 -0.831 H5  5Q6 29 
5Q6 H6  H6  H 0 1 N N N 25.729 6.125 -13.293 -2.905 -2.928 -0.876 H6  5Q6 30 
5Q6 H7  H7  H 0 1 N N N 28.939 0.473 -14.649 -3.694 3.719  -0.269 H7  5Q6 31 
5Q6 H8  H8  H 0 1 N N N 27.942 0.528 -12.651 -6.116 1.960  -0.182 H8  5Q6 32 
5Q6 H9  H9  H 0 1 N N N 26.932 1.968 -10.928 -6.347 -0.424 -0.741 H9  5Q6 33 
5Q6 H10 H10 H 0 1 N N N 26.863 4.408 -11.235 -4.383 -1.901 -0.695 H10 5Q6 34 
5Q6 H11 H11 H 0 1 N N N 32.557 8.956 -14.513 4.588  -0.410 1.983  H11 5Q6 35 
5Q6 H12 H12 H 0 1 N N N 35.785 7.415 -11.666 6.449  1.174  0.003  H12 5Q6 36 
# 
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 
5Q6 F   C16 SING N N 1  
5Q6 O2  C15 SING N N 2  
5Q6 O1  C5  DOUB N N 3  
5Q6 C16 C15 DOUB Y N 4  
5Q6 C16 C11 SING Y N 5  
5Q6 O3  C17 SING N N 6  
5Q6 C15 C14 SING Y N 7  
5Q6 C5  C6  SING N N 8  
5Q6 C5  C4  SING N N 9  
5Q6 C7  C8  DOUB Y N 10 
5Q6 C7  C6  SING Y N 11 
5Q6 C8  C9  SING Y N 12 
5Q6 C6  N   DOUB Y N 13 
5Q6 N   C10 SING Y N 14 
5Q6 C9  C10 DOUB Y N 15 
5Q6 C10 C11 SING N N 16 
5Q6 C11 C12 DOUB Y N 17 
5Q6 C17 C4  DOUB Y N 18 
5Q6 C17 C   SING Y N 19 
5Q6 C14 C13 DOUB Y N 20 
5Q6 C4  C3  SING Y N 21 
5Q6 O   C   SING N N 22 
5Q6 C12 C13 SING Y N 23 
5Q6 C   C1  DOUB Y N 24 
5Q6 C3  C2  DOUB Y N 25 
5Q6 C1  C2  SING Y N 26 
5Q6 C1  H1  SING N N 27 
5Q6 C2  H2  SING N N 28 
5Q6 C3  H3  SING N N 29 
5Q6 C7  H4  SING N N 30 
5Q6 C8  H5  SING N N 31 
5Q6 C9  H6  SING N N 32 
5Q6 O2  H7  SING N N 33 
5Q6 C14 H8  SING N N 34 
5Q6 C13 H9  SING N N 35 
5Q6 C12 H10 SING N N 36 
5Q6 O3  H11 SING N N 37 
5Q6 O   H12 SING N N 38 
# 
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 
5Q6 InChI            InChI                1.03  "InChI=1S/C18H12FNO4/c19-16-10(4-1-8-14(16)21)12-6-3-7-13(20-12)17(23)11-5-2-9-15(22)18(11)24/h1-9,21-22,24H" 
5Q6 InChIKey         InChI                1.03  OESDFRIOBRBPRO-UHFFFAOYSA-N                                                                                   
5Q6 SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F"                                                                     
5Q6 SMILES           CACTVS               3.385 "Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F"                                                                     
5Q6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)O"                                                                 
5Q6 SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)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 
5Q6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5Q6 "Create component" 2015-11-09 EBI  
5Q6 "Initial release"  2016-11-23 RCSB 
# 
