data_5RG # _chem_comp.id 5RG _chem_comp.name "2-amino-5-fluorobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-03 _chem_comp.pdbx_modified_date 2012-08-03 _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 155.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RG _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 3T78 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 5RG NAA NAA N 0 1 N N N -16.813 3.077 -9.518 1.387 2.095 -0.031 NAA 5RG 1 5RG OAB OAB O 0 1 N N N -19.369 3.215 -10.322 1.949 -2.054 -0.091 OAB 5RG 2 5RG OAC OAC O 0 1 N N N -20.193 2.145 -12.198 2.766 0.001 0.107 OAC 5RG 3 5RG FAD FAD F 0 1 N N N -16.368 -1.130 -13.789 -3.035 -1.208 0.024 FAD 5RG 4 5RG CAE CAE C 0 1 Y N N -15.438 1.109 -10.600 -1.004 1.802 -0.023 CAE 5RG 5 5RG CAF CAF C 0 1 Y N N -15.325 -0.008 -11.737 -2.106 0.972 -0.009 CAF 5RG 6 5RG CAG CAG C 0 1 Y N N -17.748 0.782 -12.770 -0.685 -0.962 0.017 CAG 5RG 7 5RG CAH CAH C 0 1 N N N -19.096 2.810 -11.636 1.792 -0.719 0.010 CAH 5RG 8 5RG CAI CAI C 0 1 Y N N -16.701 2.052 -10.551 0.276 1.261 -0.017 CAI 5RG 9 5RG CAJ CAJ C 0 1 Y N N -16.469 -0.170 -12.813 -1.947 -0.407 0.011 CAJ 5RG 10 5RG CAK CAK C 0 1 Y N N -17.858 1.876 -11.646 0.441 -0.133 0.003 CAK 5RG 11 5RG HNAA HNAA H 0 0 N N N -17.670 3.578 -9.637 1.272 3.054 -0.128 HNAA 5RG 12 5RG HNAB HNAB H 0 0 N N N -16.802 2.644 -8.617 2.276 1.720 0.060 HNAB 5RG 13 5RG HAE HAE H 0 1 N N N -14.652 1.218 -9.867 -1.136 2.874 -0.043 HAE 5RG 14 5RG HAF HAF H 0 1 N N N -14.461 -0.656 -11.770 -3.098 1.398 -0.014 HAF 5RG 15 5RG HAG HAG H 0 1 N N N -18.531 0.676 -13.506 -0.566 -2.035 0.033 HAG 5RG 16 5RG HOAB HOAB H 0 0 N N N -20.250 2.951 -10.085 2.855 -2.391 -0.082 HOAB 5RG 17 # 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 5RG NAA CAI SING N N 1 5RG OAB CAH SING N N 2 5RG OAC CAH DOUB N N 3 5RG FAD CAJ SING N N 4 5RG CAE CAF DOUB Y N 5 5RG CAE CAI SING Y N 6 5RG CAF CAJ SING Y N 7 5RG CAG CAJ DOUB Y N 8 5RG CAG CAK SING Y N 9 5RG CAH CAK SING N N 10 5RG CAI CAK DOUB Y N 11 5RG NAA HNAA SING N N 12 5RG NAA HNAB SING N N 13 5RG CAE HAE SING N N 14 5RG CAF HAF SING N N 15 5RG CAG HAG SING N N 16 5RG OAB HOAB SING N N 17 # 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 5RG SMILES ACDLabs 12.01 "O=C(O)c1cc(F)ccc1N" 5RG InChI InChI 1.03 "InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)" 5RG InChIKey InChI 1.03 FPQMGQZTBWIHDN-UHFFFAOYSA-N 5RG SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(F)cc1C(O)=O" 5RG SMILES CACTVS 3.370 "Nc1ccc(F)cc1C(O)=O" 5RG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1F)C(=O)O)N" 5RG SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1F)C(=O)O)N" # 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 5RG "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-5-fluorobenzoic acid" 5RG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-azanyl-5-fluoranyl-benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5RG "Create component" 2011-08-03 RCSB #