data_71B # _chem_comp.id 71B _chem_comp.name 3-fluoro-4-methoxyaniline _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-09 _chem_comp.pdbx_modified_date 2017-02-10 _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 141.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71B _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 5SWT _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 71B C1 C1 C 0 1 N N N 85.486 78.441 103.857 2.966 1.215 0.002 C1 71B 1 71B O1 O1 O 0 1 N N N 85.162 77.626 104.984 2.223 -0.006 -0.002 O1 71B 2 71B C2 C2 C 0 1 Y N N 85.478 76.298 104.943 0.866 0.097 -0.002 C2 71B 3 71B C3 C3 C 0 1 Y N N 86.788 75.924 104.687 0.083 -1.051 -0.000 C3 71B 4 71B C4 C4 C 0 1 Y N N 87.127 74.576 104.633 -1.295 -0.946 0.001 C4 71B 5 71B C5 C5 C 0 1 Y N N 86.149 73.607 104.836 -1.896 0.306 -0.000 C5 71B 6 71B C6 C6 C 0 1 Y N N 84.833 73.982 105.095 -1.112 1.452 -0.002 C6 71B 7 71B C7 C7 C 0 1 Y N N 84.500 75.330 105.147 0.266 1.346 0.002 C7 71B 8 71B F8 F1 F 0 1 N N N 87.734 76.865 104.495 0.668 -2.268 0.001 F8 71B 9 71B N9 N1 N 0 1 N N N 86.526 72.172 104.773 -3.291 0.413 0.000 N9 71B 10 71B H1 H1 H 0 1 N N N 85.168 79.476 104.049 4.033 0.991 0.001 H1 71B 11 71B H2 H2 H 0 1 N N N 86.573 78.417 103.688 2.716 1.795 -0.886 H2 71B 12 71B H3 H3 H 0 1 N N N 84.967 78.057 102.966 2.716 1.789 0.894 H3 71B 13 71B H4 H4 H 0 1 N N N 88.147 74.282 104.434 -1.905 -1.838 0.002 H4 71B 14 71B H5 H5 H 0 1 N N N 84.075 73.229 105.255 -1.579 2.425 -0.003 H5 71B 15 71B H6 H6 H 0 1 N N N 83.481 75.627 105.346 0.876 2.237 0.005 H6 71B 16 71B H7 H7 H 0 1 N N N 85.718 71.607 104.939 -3.839 -0.387 0.001 H7 71B 17 71B H8 H8 H 0 1 N N N 86.898 71.965 103.868 -3.711 1.288 -0.000 H8 71B 18 # 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 71B C1 O1 SING N N 1 71B F8 C3 SING N N 2 71B C4 C3 DOUB Y N 3 71B C4 C5 SING Y N 4 71B C3 C2 SING Y N 5 71B N9 C5 SING N N 6 71B C5 C6 DOUB Y N 7 71B C2 O1 SING N N 8 71B C2 C7 DOUB Y N 9 71B C6 C7 SING Y N 10 71B C1 H1 SING N N 11 71B C1 H2 SING N N 12 71B C1 H3 SING N N 13 71B C4 H4 SING N N 14 71B C6 H5 SING N N 15 71B C7 H6 SING N N 16 71B N9 H7 SING N N 17 71B N9 H8 SING N N 18 # 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 71B SMILES ACDLabs 12.01 "COc1ccc(cc1F)N" 71B InChI InChI 1.03 "InChI=1S/C7H8FNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3" 71B InChIKey InChI 1.03 LJWAPDSCYTZUJU-UHFFFAOYSA-N 71B SMILES_CANONICAL CACTVS 3.385 "COc1ccc(N)cc1F" 71B SMILES CACTVS 3.385 "COc1ccc(N)cc1F" 71B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1F)N" 71B SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1F)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 71B "SYSTEMATIC NAME" ACDLabs 12.01 3-fluoro-4-methoxyaniline 71B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 3-fluoranyl-4-methoxy-aniline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 71B "Create component" 2016-08-09 RCSB 71B "Initial release" 2017-02-15 RCSB #