data_BSX # _chem_comp.id BSX _chem_comp.name "2-(2-fluorophenyl)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 F N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-21 _chem_comp.pdbx_modified_date 2016-12-16 _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 139.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BSX _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 5B1S _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 BSX C7 C1 C 0 1 Y N N 0.315 -55.968 -19.589 -2.134 1.467 0.095 C7 BSX 1 BSX C9 C2 C 0 1 Y N N 0.438 -57.286 -19.225 -2.751 0.253 0.333 C9 BSX 2 BSX C4 C3 C 0 1 Y N N 1.022 -54.916 -19.012 -0.792 1.508 -0.236 C4 BSX 3 BSX C6 C4 C 0 1 Y N N 1.316 -57.553 -18.185 -2.028 -0.921 0.241 C6 BSX 4 BSX C1 C5 C 0 1 Y N N 1.916 -55.177 -17.967 -0.067 0.335 -0.329 C1 BSX 5 BSX C3 C6 C 0 1 Y N N 2.009 -56.505 -17.595 -0.684 -0.881 -0.090 C3 BSX 6 BSX C2 C7 C 0 1 N N N 2.701 -54.029 -17.319 1.396 0.380 -0.689 C2 BSX 7 BSX C5 C8 C 0 1 N N N 1.969 -53.638 -16.038 2.238 0.245 0.581 C5 BSX 8 BSX N8 N1 N 0 1 N N N 2.822 -52.796 -15.153 3.664 0.289 0.230 N8 BSX 9 BSX F10 F1 F 0 1 N N N 2.887 -56.827 -16.559 0.024 -2.028 -0.180 F10 BSX 10 BSX H1 H1 H 0 1 N N N -0.380 -55.730 -20.380 -2.701 2.384 0.162 H1 BSX 11 BSX H2 H2 H 0 1 N N N -0.117 -58.070 -19.720 -3.800 0.222 0.592 H2 BSX 12 BSX H3 H3 H 0 1 N N N 0.882 -53.906 -19.368 -0.311 2.457 -0.422 H3 BSX 13 BSX H4 H4 H 0 1 N N N 1.459 -58.566 -17.838 -2.511 -1.869 0.428 H4 BSX 14 BSX H5 H5 H 0 1 N N N 3.723 -54.360 -17.082 1.628 -0.440 -1.368 H5 BSX 15 BSX H6 H6 H 0 1 N N N 2.744 -53.170 -18.004 1.621 1.329 -1.175 H6 BSX 16 BSX H7 H7 H 0 1 N N N 1.063 -53.073 -16.303 2.006 1.065 1.260 H7 BSX 17 BSX H8 H8 H 0 1 N N N 1.686 -54.552 -15.496 2.013 -0.705 1.067 H8 BSX 18 BSX H9 H9 H 0 1 N N N 2.313 -52.559 -14.326 3.885 1.131 -0.280 H9 BSX 19 BSX H10 H10 H 0 1 N N N 3.646 -53.304 -14.903 4.242 0.201 1.052 H10 BSX 20 # 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 BSX C7 C9 SING Y N 1 BSX C7 C4 DOUB Y N 2 BSX C9 C6 DOUB Y N 3 BSX C4 C1 SING Y N 4 BSX C6 C3 SING Y N 5 BSX C1 C3 DOUB Y N 6 BSX C1 C2 SING N N 7 BSX C3 F10 SING N N 8 BSX C2 C5 SING N N 9 BSX C5 N8 SING N N 10 BSX C7 H1 SING N N 11 BSX C9 H2 SING N N 12 BSX C4 H3 SING N N 13 BSX C6 H4 SING N N 14 BSX C2 H5 SING N N 15 BSX C2 H6 SING N N 16 BSX C5 H7 SING N N 17 BSX C5 H8 SING N N 18 BSX N8 H9 SING N N 19 BSX N8 H10 SING N N 20 # 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 BSX InChI InChI 1.03 "InChI=1S/C8H10FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2" BSX InChIKey InChI 1.03 RIKUOLJPJNVTEP-UHFFFAOYSA-N BSX SMILES_CANONICAL CACTVS 3.385 NCCc1ccccc1F BSX SMILES CACTVS 3.385 NCCc1ccccc1F BSX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CCN)F" BSX SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CCN)F" # 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 BSX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(2-fluorophenyl)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BSX "Create component" 2015-12-21 PDBJ BSX "Initial release" 2016-12-21 RCSB #