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 #