data_F45
# 
_chem_comp.id                                    F45 
_chem_comp.name                                  "[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)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                     2016-02-23 
_chem_comp.pdbx_modified_date                    2016-07-08 
_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                     F45 
_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        5ICM 
_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 
F45 F   F1  F 0 1 N N N -11.534 -38.576 -9.649  3.656  3.377  -0.223 F   F45 1  
F45 C13 C1  C 0 1 Y N N -12.414 -38.335 -10.656 3.276  2.082  -0.164 C13 F45 2  
F45 C12 C2  C 0 1 Y N N -13.756 -38.317 -10.390 1.962  1.735  -0.439 C12 F45 3  
F45 C11 C3  C 0 1 Y N N -14.630 -38.057 -11.424 1.568  0.416  -0.381 C11 F45 4  
F45 C14 C4  C 0 1 Y N N -11.897 -38.124 -11.929 4.205  1.101  0.166  C14 F45 5  
F45 O2  O1  O 0 1 N N N -10.553 -38.179 -12.203 5.492  1.447  0.435  O2  F45 6  
F45 C15 C5  C 0 1 Y N N -12.787 -37.862 -12.965 3.820  -0.226 0.221  C15 F45 7  
F45 C10 C6  C 0 1 Y N N -14.157 -37.817 -12.713 2.494  -0.576 -0.044 C10 F45 8  
F45 C9  C7  C 0 1 N N N -15.122 -37.489 -13.798 2.076  -1.990 0.013  C9  F45 9  
F45 O1  O2  O 0 1 N N N -14.757 -36.859 -14.785 2.912  -2.868 0.090  O1  F45 10 
F45 C8  C8  C 0 1 Y N N -16.558 -37.906 -13.654 0.637  -2.339 -0.024 C8  F45 11 
F45 C7  C9  C 0 1 Y N N -17.575 -36.967 -13.724 0.254  -3.677 -0.100 C7  F45 12 
F45 C6  C10 C 0 1 Y N N -18.881 -37.406 -13.627 -1.097 -3.994 -0.134 C6  F45 13 
F45 C5  C11 C 0 1 Y N N -19.136 -38.757 -13.480 -2.020 -2.966 -0.091 C5  F45 14 
F45 N   N1  N 0 1 Y N N -16.786 -39.220 -13.500 -0.274 -1.375 0.021  N   F45 15 
F45 C4  C12 C 0 1 Y N N -18.065 -39.637 -13.430 -1.569 -1.645 -0.015 C4  F45 16 
F45 C3  C13 C 0 1 Y N N -18.266 -41.106 -13.380 -2.551 -0.535 0.032  C3  F45 17 
F45 C2  C14 C 0 1 Y N N -19.416 -41.665 -12.830 -3.915 -0.813 0.105  C2  F45 18 
F45 C1  C15 C 0 1 Y N N -19.628 -43.029 -12.861 -4.829 0.220  0.148  C1  F45 19 
F45 C16 C16 C 0 1 Y N N -17.319 -41.953 -13.950 -2.112 0.788  0.008  C16 F45 20 
F45 C17 C17 C 0 1 Y N N -17.518 -43.319 -13.981 -3.031 1.820  0.052  C17 F45 21 
F45 O3  O3  O 0 1 N N N -16.590 -44.122 -14.564 -2.605 3.111  0.029  O3  F45 22 
F45 C   C18 C 0 1 Y N N -18.677 -43.868 -13.428 -4.393 1.536  0.119  C   F45 23 
F45 O   O4  O 0 1 N N N -18.818 -45.215 -13.432 -5.296 2.551  0.163  O   F45 24 
F45 H1  H1  H 0 1 N N N -14.123 -38.503 -9.391  1.246  2.500  -0.699 H1  F45 25 
F45 H2  H2  H 0 1 N N N -15.693 -38.039 -11.233 0.543  0.148  -0.595 H2  F45 26 
F45 H3  H3  H 0 1 N N N -10.074 -38.365 -11.404 5.661  1.641  1.367  H3  F45 27 
F45 H4  H4  H 0 1 N N N -12.416 -37.693 -13.965 4.540  -0.988 0.481  H4  F45 28 
F45 H5  H5  H 0 1 N N N -17.352 -35.918 -13.851 0.999  -4.458 -0.133 H5  F45 29 
F45 H6  H6  H 0 1 N N N -19.697 -36.699 -13.666 -1.420 -5.023 -0.194 H6  F45 30 
F45 H7  H7  H 0 1 N N N -20.150 -39.120 -13.405 -3.078 -3.180 -0.116 H7  F45 31 
F45 H8  H8  H 0 1 N N N -20.153 -41.022 -12.372 -4.257 -1.837 0.127  H8  F45 32 
F45 H9  H9  H 0 1 N N N -20.534 -43.444 -12.444 -5.885 0.003  0.205  H9  F45 33 
F45 H10 H10 H 0 1 N N N -16.417 -41.536 -14.373 -1.055 1.006  -0.044 H10 F45 34 
F45 H11 H11 H 0 1 N N N -16.871 -45.027 -14.504 -2.526 3.484  -0.860 H11 F45 35 
F45 H12 H12 H 0 1 N N N -19.646 -45.448 -13.028 -5.601 2.844  -0.707 H12 F45 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 
F45 O1  C9  DOUB N N 1  
F45 O3  C17 SING N N 2  
F45 C17 C16 DOUB Y N 3  
F45 C17 C   SING Y N 4  
F45 C16 C3  SING Y N 5  
F45 C9  C8  SING N N 6  
F45 C9  C10 SING N N 7  
F45 C7  C8  DOUB Y N 8  
F45 C7  C6  SING Y N 9  
F45 C8  N   SING Y N 10 
F45 C6  C5  DOUB Y N 11 
F45 N   C4  DOUB Y N 12 
F45 C5  C4  SING Y N 13 
F45 O   C   SING N N 14 
F45 C4  C3  SING N N 15 
F45 C   C1  DOUB Y N 16 
F45 C3  C2  DOUB Y N 17 
F45 C15 C10 DOUB Y N 18 
F45 C15 C14 SING Y N 19 
F45 C1  C2  SING Y N 20 
F45 C10 C11 SING Y N 21 
F45 O2  C14 SING N N 22 
F45 C14 C13 DOUB Y N 23 
F45 C11 C12 DOUB Y N 24 
F45 C13 C12 SING Y N 25 
F45 C13 F   SING N N 26 
F45 C12 H1  SING N N 27 
F45 C11 H2  SING N N 28 
F45 O2  H3  SING N N 29 
F45 C15 H4  SING N N 30 
F45 C7  H5  SING N N 31 
F45 C6  H6  SING N N 32 
F45 C5  H7  SING N N 33 
F45 C2  H8  SING N N 34 
F45 C1  H9  SING N N 35 
F45 C16 H10 SING N N 36 
F45 O3  H11 SING N N 37 
F45 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 
F45 SMILES           ACDLabs              12.01 "Fc1ccc(cc1O)C(c2nc(ccc2)c3ccc(c(c3)O)O)=O"                                                                
F45 InChI            InChI                1.03  "InChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H" 
F45 InChIKey         InChI                1.03  USZFAGSFWNNZLX-UHFFFAOYSA-N                                                                                
F45 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3"                                                                
F45 SMILES           CACTVS               3.385 "Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3"                                                                
F45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O"                                                            
F45 SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)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 
F45 "SYSTEMATIC NAME" ACDLabs              12.01 "[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone"           
F45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[6-[3,4-bis(oxidanyl)phenyl]pyridin-2-yl]-(4-fluoranyl-3-oxidanyl-phenyl)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 
F45 "Create component" 2016-02-23 EBI  
F45 "Initial release"  2016-07-13 RCSB 
# 
