data_6LZ # _chem_comp.id 6LZ _chem_comp.name "2-amino-1-(4-fluorophenyl)ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 2016-05-03 _chem_comp.pdbx_modified_date 2017-03-24 _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 153.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LZ _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 5ISK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6LZ C4 C1 C 0 1 Y N N -3.182 2.011 11.757 1.686 1.246 0.000 C4 6LZ 1 6LZ C5 C2 C 0 1 Y N N -2.029 1.283 11.801 2.491 0.116 0.003 C5 6LZ 2 6LZ C6 C3 C 0 1 Y N N -0.941 1.556 11.017 1.921 -1.149 0.002 C6 6LZ 3 6LZ C7 C4 C 0 1 Y N N -1.008 2.640 10.163 0.551 -1.290 -0.003 C7 6LZ 4 6LZ F F1 F 0 1 N N N -1.941 0.269 12.703 3.835 0.248 0.008 F 6LZ 5 6LZ C3 C5 C 0 1 Y N N -3.236 3.095 10.902 0.315 1.119 0.001 C3 6LZ 6 6LZ C2 C6 C 0 1 Y N N -2.150 3.430 10.105 -0.267 -0.154 -0.006 C2 6LZ 7 6LZ C1 C7 C 0 1 N N N -2.176 4.670 9.282 -1.730 -0.298 -0.012 C1 6LZ 8 6LZ O O1 O 0 1 N N N -3.104 5.455 9.350 -2.231 -1.402 -0.014 O 6LZ 9 6LZ C C8 C 0 1 N N N -1.041 4.906 8.304 -2.607 0.927 -0.015 C 6LZ 10 6LZ N N1 N 0 1 N N N -1.440 5.890 7.329 -4.018 0.519 -0.020 N 6LZ 11 6LZ H1 H1 H 0 1 N N N -4.029 1.747 12.373 2.136 2.228 0.002 H1 6LZ 12 6LZ H2 H2 H 0 1 N N N -0.054 0.941 11.065 2.553 -2.024 0.004 H2 6LZ 13 6LZ H3 H3 H 0 1 N N N -0.163 2.876 9.533 0.109 -2.275 -0.005 H3 6LZ 14 6LZ H4 H4 H 0 1 N N N -4.136 3.690 10.853 -0.311 1.999 -0.002 H4 6LZ 15 6LZ H5 H5 H 0 1 N N N -0.796 3.963 7.793 -2.404 1.522 0.876 H5 6LZ 16 6LZ H6 H6 H 0 1 N N N -0.157 5.268 8.849 -2.397 1.522 -0.904 H6 6LZ 17 6LZ H7 H7 H 0 1 N N N -0.691 6.045 6.685 -4.222 -0.087 0.760 H7 6LZ 18 6LZ H8 H8 H 0 1 N N N -2.243 5.561 6.833 -4.627 1.324 -0.023 H8 6LZ 19 # 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 6LZ N C SING N N 1 6LZ C C1 SING N N 2 6LZ C1 O DOUB N N 3 6LZ C1 C2 SING N N 4 6LZ C2 C7 DOUB Y N 5 6LZ C2 C3 SING Y N 6 6LZ C7 C6 SING Y N 7 6LZ C3 C4 DOUB Y N 8 6LZ C6 C5 DOUB Y N 9 6LZ C4 C5 SING Y N 10 6LZ C5 F SING N N 11 6LZ C4 H1 SING N N 12 6LZ C6 H2 SING N N 13 6LZ C7 H3 SING N N 14 6LZ C3 H4 SING N N 15 6LZ C H5 SING N N 16 6LZ C H6 SING N N 17 6LZ N H7 SING N N 18 6LZ N H8 SING N N 19 # 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 6LZ SMILES ACDLabs 12.01 "c1c(F)ccc(c1)C(=O)CN" 6LZ InChI InChI 1.03 "InChI=1S/C8H8FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2" 6LZ InChIKey InChI 1.03 HLYXSMQJWZMANE-UHFFFAOYSA-N 6LZ SMILES_CANONICAL CACTVS 3.385 "NCC(=O)c1ccc(F)cc1" 6LZ SMILES CACTVS 3.385 "NCC(=O)c1ccc(F)cc1" 6LZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C(=O)CN)F" 6LZ SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C(=O)CN)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 6LZ "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-1-(4-fluorophenyl)ethan-1-one" 6LZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-azanyl-1-(4-fluorophenyl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6LZ "Create component" 2016-05-03 EBI 6LZ "Initial release" 2017-03-29 RCSB #