data_6QJ
# 
_chem_comp.id                                    6QJ 
_chem_comp.name                                  "(4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-04 
_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                        323.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6QJ 
_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        5L7T 
_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 
6QJ C1  C1  C 0 1 Y N N -19.349 -43.026 -12.856 -3.036 -1.845 -0.047 C1  6QJ 1  
6QJ C2  C2  C 0 1 Y N N -19.203 -41.643 -12.939 -2.126 -0.809 -0.034 C2  6QJ 2  
6QJ C3  C3  C 0 1 Y N N -18.053 -41.043 -13.453 -2.575 0.510  -0.005 C3  6QJ 3  
6QJ C4  C4  C 0 1 Y N N -17.931 -39.566 -13.514 -1.599 1.627  0.008  C4  6QJ 4  
6QJ C5  C5  C 0 1 Y N N -19.041 -38.734 -13.586 -2.058 2.946  0.037  C5  6QJ 5  
6QJ C6  C6  C 0 1 Y N N -18.846 -37.369 -13.684 -1.140 3.981  0.049  C6  6QJ 6  
6QJ C7  C7  C 0 1 Y N N -17.559 -36.864 -13.707 0.212  3.671  0.032  C7  6QJ 7  
6QJ C8  C8  C 0 1 Y N N -16.499 -37.758 -13.629 0.603  2.333  0.004  C8  6QJ 8  
6QJ C9  C9  C 0 1 N N N -15.076 -37.270 -13.683 2.044  1.991  -0.014 C9  6QJ 9  
6QJ C10 C10 C 0 1 Y N N -14.115 -37.619 -12.601 2.468  0.579  0.031  C10 6QJ 10 
6QJ O1  O1  O 0 1 N N N -10.520 -38.004 -12.192 5.518  -1.407 -0.232 O1  6QJ 11 
6QJ O2  O2  O 0 1 N N N -18.423 -45.175 -13.235 -5.292 -2.598 -0.048 O2  6QJ 12 
6QJ F   F1  F 0 1 N N N -11.424 -38.492 -9.628  3.644  -3.373 0.162  F   6QJ 13 
6QJ C13 C11 C 0 1 Y N N -12.326 -38.243 -10.609 3.258  -2.079 0.115  C13 6QJ 14 
6QJ C12 C12 C 0 1 Y N N -13.664 -38.229 -10.316 1.921  -1.750 0.267  C12 6QJ 15 
6QJ C11 C13 C 0 1 Y N N -14.561 -37.921 -11.320 1.521  -0.432 0.226  C11 6QJ 16 
6QJ C14 C14 C 0 1 Y N N -11.842 -37.969 -11.877 4.206  -1.080 -0.085 C14 6QJ 17 
6QJ C15 C15 C 0 1 Y N N -12.749 -37.642 -12.875 3.816  0.246  -0.127 C15 6QJ 18 
6QJ O   O3  O 0 1 N N N -14.692 -36.600 -14.635 2.877  2.875  -0.067 O   6QJ 19 
6QJ N   N1  N 0 1 Y N N -16.671 -39.085 -13.528 -0.302 1.363  -0.003 N   6QJ 20 
6QJ C16 C16 C 0 1 Y N N -17.025 -41.867 -13.897 -3.943 0.778  0.011  C16 6QJ 21 
6QJ C17 C17 C 0 1 Y N N -17.143 -43.242 -13.833 -4.848 -0.262 -0.002 C17 6QJ 22 
6QJ C18 C18 C 0 1 Y N N -18.297 -43.822 -13.317 -4.398 -1.575 -0.036 C18 6QJ 23 
6QJ C   C19 C 0 1 N N N -20.591 -43.645 -12.270 -2.552 -3.272 -0.078 C   6QJ 24 
6QJ H1  H1  H 0 1 N N N -20.009 -41.013 -12.593 -1.067 -1.020 -0.046 H1  6QJ 25 
6QJ H2  H2  H 0 1 N N N -20.039 -39.146 -13.566 -3.117 3.155  0.049  H2  6QJ 26 
6QJ H3  H3  H 0 1 N N N -19.693 -36.702 -13.742 -1.469 5.010  0.071  H3  6QJ 27 
6QJ H4  H4  H 0 1 N N N -17.383 -35.801 -13.784 0.953  4.457  0.041  H4  6QJ 28 
6QJ H5  H5  H 0 1 N N N -10.017 -38.240 -11.422 5.782  -1.568 -1.148 H5  6QJ 29 
6QJ H6  H6  H 0 1 N N N -19.269 -45.393 -12.861 -5.561 -2.875 -0.935 H6  6QJ 30 
6QJ H7  H7  H 0 1 N N N -14.011 -38.455 -9.318  1.189  -2.530 0.422  H7  6QJ 31 
6QJ H8  H8  H 0 1 N N N -15.620 -37.915 -11.107 0.478  -0.179 0.344  H8  6QJ 32 
6QJ H9  H9  H 0 1 N N N -12.395 -37.405 -13.867 4.551  1.022  -0.283 H9  6QJ 33 
6QJ H10 H10 H 0 1 N N N -16.123 -41.427 -14.297 -4.293 1.799  0.038  H10 6QJ 34 
6QJ H11 H11 H 0 1 N N N -16.337 -43.868 -14.185 -5.908 -0.055 0.011  H11 6QJ 35 
6QJ H12 H12 H 0 1 N N N -20.459 -43.778 -11.186 -2.426 -3.636 0.942  H12 6QJ 36 
6QJ H13 H13 H 0 1 N N N -21.452 -42.986 -12.456 -3.282 -3.892 -0.598 H13 6QJ 37 
6QJ H14 H14 H 0 1 N N N -20.770 -44.623 -12.740 -1.597 -3.320 -0.601 H14 6QJ 38 
# 
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 
6QJ O   C9  DOUB N N 1  
6QJ C16 C17 DOUB Y N 2  
6QJ C16 C3  SING Y N 3  
6QJ C17 C18 SING Y N 4  
6QJ C7  C6  DOUB Y N 5  
6QJ C7  C8  SING Y N 6  
6QJ C6  C5  SING Y N 7  
6QJ C9  C8  SING N N 8  
6QJ C9  C10 SING N N 9  
6QJ C8  N   DOUB Y N 10 
6QJ C5  C4  DOUB Y N 11 
6QJ N   C4  SING Y N 12 
6QJ C4  C3  SING N N 13 
6QJ C3  C2  DOUB Y N 14 
6QJ C18 O2  SING N N 15 
6QJ C18 C1  DOUB Y N 16 
6QJ C2  C1  SING Y N 17 
6QJ C15 C10 DOUB Y N 18 
6QJ C15 C14 SING Y N 19 
6QJ C1  C   SING N N 20 
6QJ C10 C11 SING Y N 21 
6QJ O1  C14 SING N N 22 
6QJ C14 C13 DOUB Y N 23 
6QJ C11 C12 DOUB Y N 24 
6QJ C13 C12 SING Y N 25 
6QJ C13 F   SING N N 26 
6QJ C2  H1  SING N N 27 
6QJ C5  H2  SING N N 28 
6QJ C6  H3  SING N N 29 
6QJ C7  H4  SING N N 30 
6QJ O1  H5  SING N N 31 
6QJ O2  H6  SING N N 32 
6QJ C12 H7  SING N N 33 
6QJ C11 H8  SING N N 34 
6QJ C15 H9  SING N N 35 
6QJ C16 H10 SING N N 36 
6QJ C17 H11 SING N N 37 
6QJ C   H12 SING N N 38 
6QJ C   H13 SING N N 39 
6QJ C   H14 SING N N 40 
# 
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 
6QJ InChI            InChI                1.03  "InChI=1S/C19H14FNO3/c1-11-9-12(6-8-17(11)22)15-3-2-4-16(21-15)19(24)13-5-7-14(20)18(23)10-13/h2-10,22-23H,1H3" 
6QJ InChIKey         InChI                1.03  QDDLZOOWBSJEFI-UHFFFAOYSA-N                                                                                     
6QJ SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3"                                                                     
6QJ SMILES           CACTVS               3.385 "Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3"                                                                     
6QJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(c(c3)O)F"                                                                     
6QJ SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccc1O)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 
6QJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-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 
6QJ "Create component" 2016-06-04 EBI  
6QJ "Initial release"  2016-12-21 RCSB 
# 
