data_6QO
# 
_chem_comp.id                                    6QO 
_chem_comp.name                                  "(4-fluoranyl-3-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 H11 F2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-06 
_chem_comp.pdbx_modified_date                    2016-12-16 
_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                        327.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6QO 
_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        5L7Y 
_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 
6QO C1  C1  C 0 1 Y N N -15.843 18.247 -17.453 3.566  -0.015 -1.035 C1  6QO 1  
6QO C2  C2  C 0 1 Y N N -16.153 17.641 -18.679 2.438  0.474  -0.369 C2  6QO 2  
6QO C3  C3  C 0 1 N N N -15.826 18.317 -19.988 1.433  1.268  -1.101 C3  6QO 3  
6QO C4  C4  C 0 1 Y N N -16.323 17.763 -21.298 0.185  1.688  -0.424 C4  6QO 4  
6QO C5  C5  C 0 1 Y N N -15.528 17.732 -22.442 0.108  2.951  0.161  C5  6QO 5  
6QO C6  C6  C 0 1 Y N N -16.088 17.232 -23.624 -1.067 3.338  0.788  C6  6QO 6  
6QO C7  C7  C 0 1 Y N N -17.423 16.779 -23.616 -2.128 2.451  0.811  C7  6QO 7  
6QO C8  C8  C 0 1 Y N N -18.155 16.834 -22.418 -1.986 1.200  0.205  C8  6QO 8  
6QO C9  C9  C 0 1 Y N N -19.581 16.403 -22.274 -3.119 0.242  0.224  C9  6QO 9  
6QO C10 C10 C 0 1 Y N N -19.973 15.607 -21.185 -4.354 0.630  0.741  C10 6QO 10 
6QO C16 C11 C 0 1 Y N N -17.080 15.744 -17.489 3.207  -0.535 1.673  C16 6QO 11 
6QO F1  F1  F 0 1 N N N -17.052 15.826 -15.118 5.250  -1.733 1.689  F1  6QO 12 
6QO C17 C12 C 0 1 Y N N -16.776 16.377 -16.318 4.326  -1.014 1.013  C17 6QO 13 
6QO C   C13 C 0 1 Y N N -16.154 17.599 -16.271 4.503  -0.759 -0.343 C   6QO 14 
6QO O   O1  O 0 1 N N N -15.902 18.141 -15.071 5.599  -1.241 -0.988 O   6QO 15 
6QO C15 C14 C 0 1 Y N N -16.764 16.382 -18.663 2.266  0.208  0.992  C15 6QO 16 
6QO O1  O2  O 0 1 N N N -15.212 19.381 -20.023 1.629  1.578  -2.260 O1  6QO 17 
6QO N   N1  N 0 1 Y N N -17.612 17.334 -21.289 -0.852 0.860  -0.385 N   6QO 18 
6QO C14 C15 C 0 1 Y N N -20.573 16.782 -23.181 -2.953 -1.048 -0.280 C14 6QO 19 
6QO F   F2  F 0 1 N N N -20.260 17.544 -24.245 -1.760 -1.429 -0.787 F   6QO 20 
6QO C13 C16 C 0 1 Y N N -21.898 16.367 -23.030 -4.017 -1.938 -0.259 C13 6QO 21 
6QO O2  O3  O 0 1 N N N -22.834 16.744 -23.924 -3.861 -3.196 -0.749 O2  6QO 22 
6QO C12 C17 C 0 1 Y N N -22.269 15.573 -21.944 -5.240 -1.544 0.263  C12 6QO 23 
6QO C11 C18 C 0 1 Y N N -21.305 15.202 -21.018 -5.406 -0.263 0.758  C11 6QO 24 
6QO H1  H1  H 0 1 N N N -15.364 19.215 -17.432 3.702  0.184  -2.088 H1  6QO 25 
6QO H2  H2  H 0 1 N N N -14.507 18.084 -22.418 0.955  3.621  0.127  H2  6QO 26 
6QO H3  H3  H 0 1 N N N -15.504 17.194 -24.532 -1.152 4.311  1.249  H3  6QO 27 
6QO H4  H4  H 0 1 N N N -17.877 16.395 -24.518 -3.057 2.722  1.291  H4  6QO 28 
6QO H5  H5  H 0 1 N N N -19.233 15.300 -20.461 -4.487 1.629  1.129  H5  6QO 29 
6QO H6  H6  H 0 1 N N N -17.553 14.773 -17.492 3.074  -0.736 2.726  H6  6QO 30 
6QO H7  H7  H 0 1 N N N -16.186 17.545 -14.388 6.357  -0.641 -0.978 H7  6QO 31 
6QO H8  H8  H 0 1 N N N -16.994 15.898 -19.601 1.396  0.584  1.510  H8  6QO 32 
6QO H9  H9  H 0 1 N N N -23.675 16.379 -23.676 -3.565 -3.841 -0.091 H9  6QO 33 
6QO H10 H10 H 0 1 N N N -23.293 15.252 -21.826 -6.068 -2.238 0.279  H10 6QO 34 
6QO H11 H11 H 0 1 N N N -21.581 14.599 -20.166 -6.362 0.039  1.159  H11 6QO 35 
# 
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 
6QO F   C14 SING N N 1  
6QO O2  C13 SING N N 2  
6QO C6  C7  DOUB Y N 3  
6QO C6  C5  SING Y N 4  
6QO C7  C8  SING Y N 5  
6QO C14 C13 DOUB Y N 6  
6QO C14 C9  SING Y N 7  
6QO C13 C12 SING Y N 8  
6QO C5  C4  DOUB Y N 9  
6QO C8  C9  SING N N 10 
6QO C8  N   DOUB Y N 11 
6QO C9  C10 DOUB Y N 12 
6QO C12 C11 DOUB Y N 13 
6QO C4  N   SING Y N 14 
6QO C4  C3  SING N N 15 
6QO C10 C11 SING Y N 16 
6QO O1  C3  DOUB N N 17 
6QO C3  C2  SING N N 18 
6QO C2  C15 DOUB Y N 19 
6QO C2  C1  SING Y N 20 
6QO C15 C16 SING Y N 21 
6QO C16 C17 DOUB Y N 22 
6QO C1  C   DOUB Y N 23 
6QO C17 C   SING Y N 24 
6QO C17 F1  SING N N 25 
6QO C   O   SING N N 26 
6QO C1  H1  SING N N 27 
6QO C5  H2  SING N N 28 
6QO C6  H3  SING N N 29 
6QO C7  H4  SING N N 30 
6QO C10 H5  SING N N 31 
6QO C16 H6  SING N N 32 
6QO O   H7  SING N N 33 
6QO C15 H8  SING N N 34 
6QO O2  H9  SING N N 35 
6QO C12 H10 SING N N 36 
6QO C11 H11 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 
6QO InChI            InChI                1.03  "InChI=1S/C18H11F2NO3/c19-12-8-7-10(9-16(12)23)18(24)14-5-2-4-13(21-14)11-3-1-6-15(22)17(11)20/h1-9,22-23H" 
6QO InChIKey         InChI                1.03  MXIARVBICPPOCG-UHFFFAOYSA-N                                                                                 
6QO SMILES_CANONICAL CACTVS               3.385 "Oc1cc(ccc1F)C(=O)c2cccc(n2)c3cccc(O)c3F"                                                                   
6QO SMILES           CACTVS               3.385 "Oc1cc(ccc1F)C(=O)c2cccc(n2)c3cccc(O)c3F"                                                                   
6QO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3)O)F"                                                             
6QO SMILES           "OpenEye OEToolkits" 2.0.5 "c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3)O)F"                                                             
# 
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 
6QO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4-fluoranyl-3-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 
6QO "Create component" 2016-06-06 EBI  
6QO "Initial release"  2016-12-21 RCSB 
# 
