data_6F0 # _chem_comp.id 6F0 _chem_comp.name "2-azanyl-6-fluoranyl-benzoic 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 6-fluoroanthranilate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-06 _chem_comp.pdbx_modified_date 2021-03-01 _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 6F0 _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 4OWO _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 6F0 OAB O1 O 0 1 N N N -17.865 -35.614 18.131 2.194 -0.020 1.125 OAB 6F0 1 6F0 CAH C1 C 0 1 N N N -18.487 -34.529 18.018 1.612 -0.025 0.059 CAH 6F0 2 6F0 OAC O2 O 0 1 N N N -19.457 -34.294 18.789 2.313 -0.029 -1.092 OAC 6F0 3 6F0 CAK C2 C 0 1 Y N N -18.134 -33.595 17.016 0.141 -0.035 0.024 CAK 6F0 4 6F0 CAJ C3 C 0 1 Y N N -17.219 -33.924 16.000 -0.572 1.171 0.004 CAJ 6F0 5 6F0 FAD F1 F 0 1 N N N -16.623 -35.122 15.914 0.090 2.349 0.018 FAD 6F0 6 6F0 CAG C4 C 0 1 Y N N -16.917 -32.993 15.019 -1.952 1.153 -0.029 CAG 6F0 7 6F0 CAE C5 C 0 1 Y N N -17.468 -31.723 15.011 -2.636 -0.051 -0.043 CAE 6F0 8 6F0 CAF C6 C 0 1 Y N N -18.357 -31.376 16.003 -1.947 -1.248 -0.024 CAF 6F0 9 6F0 CAI C7 C 0 1 Y N N -18.688 -32.298 16.979 -0.559 -1.253 0.004 CAI 6F0 10 6F0 NAA N1 N 0 1 N N N -19.549 -31.958 17.920 0.134 -2.456 0.022 NAA 6F0 11 6F0 H1 H1 H 0 1 N N N -19.577 -35.028 19.380 3.277 -0.027 -1.019 H1 6F0 12 6F0 H2 H2 H 0 1 N N N -16.228 -33.268 14.234 -2.501 2.082 -0.044 H2 6F0 13 6F0 H3 H3 H 0 1 N N N -17.204 -31.016 14.239 -3.715 -0.054 -0.069 H3 6F0 14 6F0 H4 H4 H 0 1 N N N -18.794 -30.388 16.019 -2.489 -2.182 -0.034 H4 6F0 15 6F0 H5 H5 H 0 1 N N N -19.682 -32.727 18.545 -0.351 -3.295 0.017 H5 6F0 16 6F0 H6 H6 H 0 1 N N N -19.194 -31.173 18.428 1.104 -2.457 0.041 H6 6F0 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 6F0 CAE CAG DOUB Y N 1 6F0 CAE CAF SING Y N 2 6F0 CAG CAJ SING Y N 3 6F0 FAD CAJ SING N N 4 6F0 CAJ CAK DOUB Y N 5 6F0 CAF CAI DOUB Y N 6 6F0 CAI CAK SING Y N 7 6F0 CAI NAA SING N N 8 6F0 CAK CAH SING N N 9 6F0 CAH OAB DOUB N N 10 6F0 CAH OAC SING N N 11 6F0 OAC H1 SING N N 12 6F0 CAG H2 SING N N 13 6F0 CAE H3 SING N N 14 6F0 CAF H4 SING N N 15 6F0 NAA H5 SING N N 16 6F0 NAA H6 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 6F0 SMILES ACDLabs 12.01 "O=C(O)c1c(F)cccc1N" 6F0 InChI InChI 1.03 "InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)" 6F0 InChIKey InChI 1.03 RWSFZKWMVWPDGZ-UHFFFAOYSA-N 6F0 SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(F)c1C(O)=O" 6F0 SMILES CACTVS 3.385 "Nc1cccc(F)c1C(O)=O" 6F0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)F)C(=O)O)N" 6F0 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)F)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 6F0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-6-fluorobenzoic acid" 6F0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-6-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 6F0 "Create component" 2014-02-06 RCSB 6F0 "Initial release" 2014-04-23 RCSB 6F0 "Modify descriptor" 2014-09-05 RCSB 6F0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6F0 _pdbx_chem_comp_synonyms.name 6-fluoroanthranilate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##