data_73F # _chem_comp.id 73F _chem_comp.name "1-(2-phenylethyl)indole-2,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2018-08-24 _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 251.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73F _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 5GQ5 _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 73F O10 O1 O 0 1 N N N -38.745 13.901 -10.120 0.860 -2.743 0.268 O10 73F 1 73F C8 C1 C 0 1 N N N -38.034 13.708 -11.114 1.406 -1.662 0.198 C8 73F 2 73F C9 C2 C 0 1 N N N -37.455 12.465 -11.472 2.858 -1.419 -0.088 C9 73F 3 73F O11 O2 O 0 1 N N N -38.349 11.388 -11.403 3.720 -2.247 -0.294 O11 73F 4 73F C1 C3 C 0 1 Y N N -36.892 12.701 -12.749 3.007 0.048 -0.063 C1 73F 5 73F C2 C4 C 0 1 Y N N -36.313 11.869 -13.643 4.095 0.898 -0.253 C2 73F 6 73F C3 C5 C 0 1 Y N N -35.758 12.349 -14.828 3.920 2.265 -0.167 C3 73F 7 73F C4 C6 C 0 1 Y N N -35.838 13.716 -15.034 2.667 2.787 0.107 C4 73F 8 73F C5 C7 C 0 1 Y N N -36.441 14.560 -14.087 1.581 1.954 0.297 C5 73F 9 73F C6 C8 C 0 1 Y N N -36.927 14.056 -12.940 1.735 0.576 0.215 C6 73F 10 73F N7 N1 N 0 1 N N N -37.583 14.664 -11.929 0.818 -0.463 0.357 N7 73F 11 73F C12 C9 C 0 1 N N N -38.020 16.087 -11.834 -0.606 -0.274 0.646 C12 73F 12 73F C13 C10 C 0 1 N N N -36.808 16.910 -11.533 -1.381 -0.155 -0.668 C13 73F 13 73F C14 C11 C 0 1 Y N N -37.174 18.315 -11.602 -2.846 0.040 -0.371 C14 73F 14 73F C15 C12 C 0 1 Y N N -37.533 19.043 -10.463 -3.357 1.316 -0.221 C15 73F 15 73F C16 C13 C 0 1 Y N N -37.869 20.401 -10.568 -4.700 1.494 0.052 C16 73F 16 73F C17 C14 C 0 1 Y N N -37.845 21.044 -11.812 -5.532 0.397 0.175 C17 73F 17 73F C18 C15 C 0 1 Y N N -37.490 20.318 -12.970 -5.021 -0.878 0.026 C18 73F 18 73F C19 C16 C 0 1 Y N N -37.154 18.969 -12.851 -3.679 -1.057 -0.253 C19 73F 19 73F H3 H3 H 0 1 N N N -36.280 10.810 -13.435 5.072 0.489 -0.467 H3 73F 20 73F H4 H4 H 0 1 N N N -35.291 11.691 -15.546 4.761 2.927 -0.313 H4 73F 21 73F H5 H5 H 0 1 N N N -35.429 14.141 -15.939 2.538 3.857 0.173 H5 73F 22 73F H6 H6 H 0 1 N N N -36.514 15.620 -14.282 0.610 2.375 0.511 H6 73F 23 73F H7 H7 H 0 1 N N N -38.465 16.408 -12.788 -0.978 -1.128 1.212 H7 73F 24 73F H8 H8 H 0 1 N N N -38.760 16.200 -11.028 -0.740 0.636 1.231 H8 73F 25 73F H9 H9 H 0 1 N N N -36.439 16.672 -10.524 -1.008 0.699 -1.234 H9 73F 26 73F H10 H10 H 0 1 N N N -36.021 16.695 -12.271 -1.247 -1.065 -1.253 H10 73F 27 73F H11 H11 H 0 1 N N N -37.552 18.558 -9.498 -2.707 2.173 -0.318 H11 73F 28 73F H12 H12 H 0 1 N N N -38.148 20.954 -9.684 -5.100 2.491 0.168 H12 73F 29 73F H13 H13 H 0 1 N N N -38.097 22.092 -11.885 -6.582 0.537 0.389 H13 73F 30 73F H14 H14 H 0 1 N N N -37.479 20.801 -13.936 -5.672 -1.735 0.118 H14 73F 31 73F H15 H15 H 0 1 N N N -36.873 18.414 -13.734 -3.279 -2.053 -0.369 H15 73F 32 # 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 73F C4 C3 DOUB Y N 1 73F C4 C5 SING Y N 2 73F C3 C2 SING Y N 3 73F C5 C6 DOUB Y N 4 73F C2 C1 DOUB Y N 5 73F C18 C19 DOUB Y N 6 73F C18 C17 SING Y N 7 73F C6 C1 SING Y N 8 73F C6 N7 SING N N 9 73F C19 C14 SING Y N 10 73F C1 C9 SING N N 11 73F N7 C12 SING N N 12 73F N7 C8 SING N N 13 73F C12 C13 SING N N 14 73F C17 C16 DOUB Y N 15 73F C14 C13 SING N N 16 73F C14 C15 DOUB Y N 17 73F C9 O11 DOUB N N 18 73F C9 C8 SING N N 19 73F C8 O10 DOUB N N 20 73F C16 C15 SING Y N 21 73F C2 H3 SING N N 22 73F C3 H4 SING N N 23 73F C4 H5 SING N N 24 73F C5 H6 SING N N 25 73F C12 H7 SING N N 26 73F C12 H8 SING N N 27 73F C13 H9 SING N N 28 73F C13 H10 SING N N 29 73F C15 H11 SING N N 30 73F C16 H12 SING N N 31 73F C17 H13 SING N N 32 73F C18 H14 SING N N 33 73F C19 H15 SING N N 34 # 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 73F InChI InChI 1.03 "InChI=1S/C16H13NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2" 73F InChIKey InChI 1.03 XICVNIWRISOITG-UHFFFAOYSA-N 73F SMILES_CANONICAL CACTVS 3.385 "O=C1N(CCc2ccccc2)c3ccccc3C1=O" 73F SMILES CACTVS 3.385 "O=C1N(CCc2ccccc2)c3ccccc3C1=O" 73F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)CCN2c3ccccc3C(=O)C2=O" 73F SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)CCN2c3ccccc3C(=O)C2=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 73F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-(2-phenylethyl)indole-2,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73F "Create component" 2016-08-19 PDBJ 73F "Initial release" 2018-08-29 RCSB #