data_EJO # _chem_comp.id EJO _chem_comp.name "7-(diethylamino)chromen-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-08 _chem_comp.pdbx_modified_date 2020-02-07 _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 217.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJO _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 6JEZ _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 EJO CBF C1 C 0 1 N N N 23.051 9.001 2.956 3.741 0.693 0.092 CBF EJO 1 EJO CAQ C2 C 0 1 N N N 21.927 9.363 3.692 2.747 1.595 0.306 CAQ EJO 2 EJO CBG C3 C 0 1 N N N 22.976 8.785 1.581 3.421 -0.648 -0.198 CBG EJO 3 EJO OAE O1 O 0 1 N N N 24.008 8.462 0.954 4.322 -1.445 -0.388 OAE EJO 4 EJO OBB O2 O 0 1 N N N 21.790 8.922 0.903 2.149 -1.069 -0.271 OBB EJO 5 EJO CBI C4 C 0 1 Y N N 20.651 9.276 1.576 1.114 -0.226 -0.069 CBI EJO 6 EJO CAP C5 C 0 1 Y N N 19.437 9.421 0.918 -0.194 -0.677 -0.147 CAP EJO 7 EJO CBH C6 C 0 1 Y N N 20.712 9.509 3.038 1.362 1.128 0.231 CBH EJO 8 EJO CAN C7 C 0 1 Y N N 19.557 9.868 3.717 0.293 2.006 0.442 CAN EJO 9 EJO CAM C8 C 0 1 Y N N 18.363 10.001 3.013 -0.989 1.548 0.357 CAM EJO 10 EJO CBE C9 C 0 1 Y N N 18.302 9.782 1.638 -1.242 0.207 0.064 CBE EJO 11 EJO NBP N1 N 0 1 N N N 17.080 9.928 0.971 -2.555 -0.247 -0.014 NBP EJO 12 EJO CAS C10 C 0 1 N N N 17.038 10.400 -0.405 -2.826 -1.654 -0.319 CAS EJO 13 EJO CAB C11 C 0 1 N N N 17.830 11.684 -0.523 -2.898 -2.454 0.983 CAB EJO 14 EJO CAR C12 C 0 1 N N N 15.827 9.610 1.639 -3.666 0.682 0.208 CAR EJO 15 EJO CAA C13 C 0 1 N N N 15.044 10.883 1.877 -4.075 1.315 -1.123 CAA EJO 16 EJO H1 H1 H 0 1 N N N 23.999 8.885 3.460 4.774 1.005 0.140 H1 EJO 17 EJO H2 H2 H 0 1 N N N 21.999 9.528 4.757 2.973 2.628 0.526 H2 EJO 18 EJO H3 H3 H 0 1 N N N 19.374 9.254 -0.147 -0.396 -1.714 -0.372 H3 EJO 19 EJO H4 H4 H 0 1 N N N 19.584 10.043 4.782 0.482 3.044 0.673 H4 EJO 20 EJO H5 H5 H 0 1 N N N 17.465 10.280 3.544 -1.814 2.226 0.520 H5 EJO 21 EJO H6 H6 H 0 1 N N N 15.994 10.585 -0.697 -3.776 -1.735 -0.848 H6 EJO 22 EJO H7 H7 H 0 1 N N N 17.474 9.638 -1.067 -2.027 -2.051 -0.946 H7 EJO 23 EJO H8 H8 H 0 1 N N N 17.798 12.041 -1.563 -3.100 -3.501 0.756 H8 EJO 24 EJO H9 H9 H 0 1 N N N 17.394 12.446 0.139 -1.948 -2.373 1.512 H9 EJO 25 EJO H10 H10 H 0 1 N N N 18.874 11.499 -0.231 -3.697 -2.057 1.609 H10 EJO 26 EJO H11 H11 H 0 1 N N N 15.237 8.930 1.007 -4.513 0.140 0.629 H11 EJO 27 EJO H12 H12 H 0 1 N N N 16.039 9.124 2.603 -3.353 1.463 0.901 H12 EJO 28 EJO H13 H13 H 0 1 N N N 14.097 10.643 2.382 -3.228 1.856 -1.544 H13 EJO 29 EJO H14 H14 H 0 1 N N N 15.634 11.563 2.509 -4.388 0.534 -1.816 H14 EJO 30 EJO H15 H15 H 0 1 N N N 14.832 11.369 0.913 -4.902 2.006 -0.957 H15 EJO 31 # # 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 EJO CAB CAS SING N N 1 EJO CAS NBP SING N N 2 EJO OBB CBI SING N N 3 EJO OBB CBG SING N N 4 EJO CAP CBI DOUB Y N 5 EJO CAP CBE SING Y N 6 EJO OAE CBG DOUB N N 7 EJO NBP CBE SING N N 8 EJO NBP CAR SING N N 9 EJO CBI CBH SING Y N 10 EJO CBG CBF SING N N 11 EJO CBE CAM DOUB Y N 12 EJO CAR CAA SING N N 13 EJO CBF CAQ DOUB N N 14 EJO CAM CAN SING Y N 15 EJO CBH CAQ SING N N 16 EJO CBH CAN DOUB Y N 17 EJO CBF H1 SING N N 18 EJO CAQ H2 SING N N 19 EJO CAP H3 SING N N 20 EJO CAN H4 SING N N 21 EJO CAM H5 SING N N 22 EJO CAS H6 SING N N 23 EJO CAS H7 SING N N 24 EJO CAB H8 SING N N 25 EJO CAB H9 SING N N 26 EJO CAB H10 SING N N 27 EJO CAR H11 SING N N 28 EJO CAR H12 SING N N 29 EJO CAA H13 SING N N 30 EJO CAA H14 SING N N 31 EJO CAA H15 SING N N 32 # # 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 EJO InChI InChI 1.03 "InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3" EJO InChIKey InChI 1.03 QXAMGWKESXGGNV-UHFFFAOYSA-N EJO SMILES_CANONICAL CACTVS 3.385 "CCN(CC)c1ccc2C=CC(=O)Oc2c1" EJO SMILES CACTVS 3.385 "CCN(CC)c1ccc2C=CC(=O)Oc2c1" EJO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)c1ccc2c(c1)OC(=O)C=C2" EJO SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)c1ccc2c(c1)OC(=O)C=C2" # _pdbx_chem_comp_identifier.comp_id EJO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "7-(diethylamino)chromen-2-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 EJO "Create component" 2020-01-08 PDBJ EJO "Initial release" 2020-02-12 RCSB ##