data_AC0 # _chem_comp.id AC0 _chem_comp.name 1-PHENYLETHANONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ACETOPHENONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-10 _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 120.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AC0 _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 1ZK4 _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 AC0 O1 O1 O 0 1 N N N 12.715 7.863 14.074 2.235 -1.180 0.001 O1 AC0 1 AC0 C7 C7 C 0 1 N N N 13.785 7.756 13.498 1.675 -0.104 0.001 C7 AC0 2 AC0 C8 C8 C 0 1 N N N 13.765 7.578 11.999 2.484 1.167 -0.004 C8 AC0 3 AC0 C1 C1 C 0 1 Y N N 15.073 7.804 14.289 0.204 -0.040 0.000 C1 AC0 4 AC0 C2 C2 C 0 1 Y N N 15.025 7.970 15.673 -0.550 -1.218 -0.000 C2 AC0 5 AC0 C3 C3 C 0 1 Y N N 16.195 8.018 16.430 -1.928 -1.149 -0.001 C3 AC0 6 AC0 C4 C4 C 0 1 Y N N 17.433 7.900 15.807 -2.563 0.080 -0.002 C4 AC0 7 AC0 C5 C5 C 0 1 Y N N 17.494 7.735 14.427 -1.823 1.250 -0.001 C5 AC0 8 AC0 C6 C6 C 0 1 Y N N 16.321 7.688 13.676 -0.445 1.198 0.006 C6 AC0 9 AC0 H81 H81 H 0 1 N N N 12.724 7.573 11.644 3.546 0.921 -0.008 H81 AC0 10 AC0 H82 H82 H 0 1 N N N 14.310 8.407 11.524 2.243 1.747 -0.895 H82 AC0 11 AC0 H83 H83 H 0 1 N N N 14.246 6.624 11.737 2.249 1.751 0.885 H83 AC0 12 AC0 H2 H2 H 0 1 N N N 14.068 8.063 16.165 -0.056 -2.178 -0.000 H2 AC0 13 AC0 H3 H3 H 0 1 N N N 16.140 8.147 17.501 -2.512 -2.057 -0.002 H3 AC0 14 AC0 H4 H4 H 0 1 N N N 18.341 7.936 16.391 -3.642 0.127 -0.003 H4 AC0 15 AC0 H5 H5 H 0 1 N N N 18.452 7.643 13.937 -2.326 2.206 -0.002 H5 AC0 16 AC0 H6 H6 H 0 1 N N N 16.379 7.560 12.605 0.131 2.112 0.011 H6 AC0 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 AC0 O1 C7 DOUB N N 1 AC0 C7 C8 SING N N 2 AC0 C7 C1 SING N N 3 AC0 C8 H81 SING N N 4 AC0 C8 H82 SING N N 5 AC0 C8 H83 SING N N 6 AC0 C1 C2 DOUB Y N 7 AC0 C1 C6 SING Y N 8 AC0 C2 C3 SING Y N 9 AC0 C2 H2 SING N N 10 AC0 C3 C4 DOUB Y N 11 AC0 C3 H3 SING N N 12 AC0 C4 C5 SING Y N 13 AC0 C4 H4 SING N N 14 AC0 C5 C6 DOUB Y N 15 AC0 C5 H5 SING N N 16 AC0 C6 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 AC0 SMILES ACDLabs 11.02 "O=C(c1ccccc1)C" AC0 SMILES_CANONICAL CACTVS 3.352 "CC(=O)c1ccccc1" AC0 SMILES CACTVS 3.352 "CC(=O)c1ccccc1" AC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)c1ccccc1" AC0 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)c1ccccc1" AC0 InChI InChI 1.03 "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" AC0 InChIKey InChI 1.03 KWOLFJPFCHCOCG-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 AC0 "SYSTEMATIC NAME" ACDLabs 11.02 1-phenylethanone AC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 1-phenylethanone # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AC0 "Create component" 2005-05-10 RCSB AC0 "Modify descriptor" 2011-06-04 RCSB AC0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AC0 _pdbx_chem_comp_synonyms.name ACETOPHENONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##