data_5AN # _chem_comp.id 5AN _chem_comp.name 3,5-DIFLUOROANILINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 F2 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-04-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 129.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5AN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LGX _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 5AN C4 C4 C 0 1 Y N N 26.082 5.604 5.448 -1.333 0.000 0.000 C4 5AN 1 5AN C5 C5 C 0 1 Y N N 26.706 6.834 5.653 -0.642 0.000 -1.199 C5 5AN 2 5AN C3 C3 C 0 1 Y N N 26.240 4.963 4.219 -0.642 0.000 1.199 C3 5AN 3 5AN C6 C6 C 0 1 Y N N 27.458 7.405 4.633 0.741 0.000 -1.202 C6 5AN 4 5AN C2 C2 C 0 1 Y N N 27.010 5.535 3.206 0.741 -0.004 1.202 C2 5AN 5 5AN C1 C1 C 0 1 Y N N 27.620 6.773 3.403 1.436 0.001 0.000 C1 5AN 6 5AN N N N 0 1 N N N 28.429 7.327 2.441 2.833 0.001 0.000 N 5AN 7 5AN F5 F5 F 0 1 N N N 26.570 7.501 6.748 -1.319 -0.000 -2.369 F5 5AN 8 5AN F3 F3 F 0 1 N N N 25.717 3.802 3.987 -1.319 0.000 2.369 F3 5AN 9 5AN HC4 HC4 H 0 1 N N N 25.473 5.145 6.245 -2.413 0.000 0.000 HC4 5AN 10 5AN HC6 HC6 H 0 1 N N N 27.938 8.383 4.804 1.279 0.000 -2.138 HC6 5AN 11 5AN HC2 HC2 H 0 1 N N N 27.137 5.007 2.246 1.279 -0.004 2.138 HC2 5AN 12 5AN HN1 1HN H 0 1 N N N 29.352 7.480 2.847 3.318 0.001 0.840 HN1 5AN 13 5AN HN2 2HN H 0 1 N N N 28.548 6.864 1.540 3.318 -0.003 -0.840 HN2 5AN 14 # 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 5AN C4 C5 DOUB Y N 1 5AN C4 C3 SING Y N 2 5AN C4 HC4 SING N N 3 5AN C5 C6 SING Y N 4 5AN C5 F5 SING N N 5 5AN C3 C2 DOUB Y N 6 5AN C3 F3 SING N N 7 5AN C6 C1 DOUB Y N 8 5AN C6 HC6 SING N N 9 5AN C2 C1 SING Y N 10 5AN C2 HC2 SING N N 11 5AN C1 N SING N N 12 5AN N HN1 SING N N 13 5AN N HN2 SING N N 14 # 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 5AN SMILES ACDLabs 10.04 "Fc1cc(N)cc(F)c1" 5AN SMILES_CANONICAL CACTVS 3.341 "Nc1cc(F)cc(F)c1" 5AN SMILES CACTVS 3.341 "Nc1cc(F)cc(F)c1" 5AN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1F)F)N" 5AN SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1F)F)N" 5AN InChI InChI 1.03 "InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2" 5AN InChIKey InChI 1.03 KQOIBXZRCYFZSO-UHFFFAOYSA-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 5AN "SYSTEMATIC NAME" ACDLabs 10.04 3,5-difluoroaniline 5AN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,5-difluoroaniline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5AN "Create component" 2002-04-18 RCSB 5AN "Modify descriptor" 2011-06-04 RCSB #