data_FNN
# 
_chem_comp.id                                    FNN 
_chem_comp.name                                  3-fluoro-4-nitrophenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 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                     2011-08-24 
_chem_comp.pdbx_modified_date                    2012-08-17 
_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                        157.099 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FNN 
_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        3VGN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
FNN F  F  F 0  1 N N N 1.789 -11.895 -10.592 0.664  2.062  0.004  F  FNN 1  
FNN N  N  N 1  1 N N N 2.890 -9.970  -12.377 2.024  -0.387 -0.005 N  FNN 2  
FNN O  O  O 0  1 N N N 4.471 -15.175 -12.567 -3.574 -0.074 0.023  O  FNN 3  
FNN C1 C1 C 0  1 Y N N 4.092 -13.906 -12.478 -2.217 -0.149 0.017  C1 FNN 4  
FNN O1 O1 O -1 1 N N N 3.713 -8.996  -12.965 2.573  -1.475 -0.008 O1 FNN 5  
FNN C2 C2 C 0  1 Y N N 3.137 -13.561 -11.537 -1.458 1.012  0.014  C2 FNN 6  
FNN O2 O2 O 0  1 N N N 1.720 -9.602  -11.810 2.691  0.632  -0.013 O2 FNN 7  
FNN C3 C3 C 0  1 Y N N 2.716 -12.231 -11.506 -0.077 0.933  0.007  C3 FNN 8  
FNN C4 C4 C 0  1 Y N N 3.258 -11.276 -12.392 0.546  -0.304 0.003  C4 FNN 9  
FNN C5 C5 C 0  1 Y N N 4.204 -11.662 -13.330 -0.211 -1.461 0.006  C5 FNN 10 
FNN C6 C6 C 0  1 Y N N 4.599 -12.977 -13.390 -1.590 -1.386 0.019  C6 FNN 11 
FNN HO HO H 0  1 N N N 5.126 -15.263 -13.250 -3.971 -0.052 -0.858 HO FNN 12 
FNN H2 H2 H 0  1 N N N 2.733 -14.293 -10.853 -1.945 1.976  0.016  H2 FNN 13 
FNN H5 H5 H 0  1 N N N 4.627 -10.935 -14.008 0.277  -2.424 0.003  H5 FNN 14 
FNN H6 H6 H 0  1 N N N 5.304 -13.293 -14.145 -2.180 -2.291 0.025  H6 FNN 15 
# 
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 
FNN F  C3 SING N N 1  
FNN N  O1 SING N N 2  
FNN N  O2 DOUB N N 3  
FNN N  C4 SING N N 4  
FNN O  C1 SING N N 5  
FNN C1 C2 DOUB Y N 6  
FNN C1 C6 SING Y N 7  
FNN C2 C3 SING Y N 8  
FNN C3 C4 DOUB Y N 9  
FNN C4 C5 SING Y N 10 
FNN C5 C6 DOUB Y N 11 
FNN O  HO SING N N 12 
FNN C2 H2 SING N N 13 
FNN C5 H5 SING N N 14 
FNN C6 H6 SING N N 15 
# 
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 
FNN SMILES           ACDLabs              12.01 "Fc1c([N+]([O-])=O)ccc(O)c1"                           
FNN InChI            InChI                1.03  "InChI=1S/C6H4FNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H" 
FNN InChIKey         InChI                1.03  CSSGKHVRDGATJL-UHFFFAOYSA-N                            
FNN SMILES_CANONICAL CACTVS               3.370 "Oc1ccc(c(F)c1)[N+]([O-])=O"                           
FNN SMILES           CACTVS               3.370 "Oc1ccc(c(F)c1)[N+]([O-])=O"                           
FNN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1O)F)[N+](=O)[O-]"                           
FNN SMILES           "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1O)F)[N+](=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 
FNN "SYSTEMATIC NAME" ACDLabs              12.01 3-fluoro-4-nitrophenol     
FNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 3-fluoranyl-4-nitro-phenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FNN "Create component" 2011-08-24 PDBJ 
# 
