data_1ON # _chem_comp.id 1ON _chem_comp.name "2,3-dihydro-1H-inden-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-indanone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 132.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1ON _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 4HM1 _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 1ON O10 O10 O 0 1 N N N 13.030 53.683 79.746 2.239 -1.523 0.002 O10 1ON 1 1ON C7 C7 C 0 1 N N N 13.248 52.814 80.576 1.585 -0.502 0.002 C7 1ON 2 1ON C8 C8 C 0 1 N N N 13.009 52.966 82.064 2.137 0.903 -0.004 C8 1ON 3 1ON C9 C9 C 0 1 N N N 13.382 51.593 82.651 0.907 1.822 -0.002 C9 1ON 4 1ON C6 C6 C 0 1 Y N N 13.776 51.451 80.287 0.115 -0.417 -0.000 C6 1ON 5 1ON C1 C1 C 0 1 Y N N 14.153 50.889 79.073 -0.848 -1.438 -0.001 C1 1ON 6 1ON C2 C2 C 0 1 Y N N 14.617 49.574 79.103 -2.188 -1.121 -0.002 C2 1ON 7 1ON C5 C5 C 0 1 Y N N 13.847 50.766 81.467 -0.300 0.915 0.004 C5 1ON 8 1ON C4 C4 C 0 1 Y N N 14.306 49.458 81.512 -1.649 1.216 0.004 C4 1ON 9 1ON C3 C3 C 0 1 Y N N 14.692 48.869 80.309 -2.591 0.203 -0.002 C3 1ON 10 1ON H1 H1 H 0 1 N N N 13.650 53.756 82.483 2.739 1.076 0.888 H1 1ON 11 1ON H2 H2 H 0 1 N N N 12.507 51.127 83.127 0.909 2.448 0.890 H2 1ON 12 1ON H3 H3 H 0 1 N N N 14.090 51.445 78.149 -0.538 -2.472 -0.001 H3 1ON 13 1ON H4 H4 H 0 1 N N N 14.922 49.094 78.185 -2.928 -1.909 -0.003 H4 1ON 14 1ON H5 H5 H 0 1 N N N 14.362 48.916 82.444 -1.969 2.247 0.007 H5 1ON 15 1ON H6 H6 H 0 1 N N N 15.055 47.852 80.308 -3.643 0.446 -0.003 H6 1ON 16 1ON H7 H7 H 0 1 N N N 11.954 53.203 82.267 2.733 1.071 -0.901 H7 1ON 17 1ON H8 H8 H 0 1 N N N 14.190 51.696 83.390 0.904 2.444 -0.897 H8 1ON 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 1ON C1 C2 DOUB Y N 1 1ON C1 C6 SING Y N 2 1ON C2 C3 SING Y N 3 1ON O10 C7 DOUB N N 4 1ON C6 C7 SING N N 5 1ON C6 C5 DOUB Y N 6 1ON C3 C4 DOUB Y N 7 1ON C7 C8 SING N N 8 1ON C5 C4 SING Y N 9 1ON C5 C9 SING N N 10 1ON C8 C9 SING N N 11 1ON C8 H1 SING N N 12 1ON C9 H2 SING N N 13 1ON C1 H3 SING N N 14 1ON C2 H4 SING N N 15 1ON C4 H5 SING N N 16 1ON C3 H6 SING N N 17 1ON C8 H7 SING N N 18 1ON C9 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 1ON SMILES ACDLabs 12.01 O=C2c1ccccc1CC2 1ON InChI InChI 1.03 "InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2" 1ON InChIKey InChI 1.03 QNXSIUBBGPHDDE-UHFFFAOYSA-N 1ON SMILES_CANONICAL CACTVS 3.370 O=C1CCc2ccccc12 1ON SMILES CACTVS 3.370 O=C1CCc2ccccc12 1ON SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCC2=O" 1ON SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCC2=O" # # 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 1ON "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-dihydro-1H-inden-1-one" 1ON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,3-dihydroinden-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1ON "Create component" 2012-10-22 RCSB 1ON "Initial release" 2013-10-30 RCSB 1ON "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1ON _pdbx_chem_comp_synonyms.name 1-indanone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##