data_KED # _chem_comp.id KED _chem_comp.name "[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-17 _chem_comp.pdbx_modified_date 2019-04-12 _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 239.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KED _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 6D1H _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 KED C02 C1 C 0 1 N N N 0.421 -13.695 15.038 -0.749 -2.090 0.022 C02 KED 1 KED C03 C2 C 0 1 N N N 0.814 -12.370 15.324 0.280 -1.124 0.023 C03 KED 2 KED C04 C3 C 0 1 N N N 2.079 -11.972 15.035 -0.024 0.198 0.015 C04 KED 3 KED C05 C4 C 0 1 N N N 2.480 -10.517 15.326 1.065 1.239 0.017 C05 KED 4 KED C10 C5 C 0 1 Y N N 2.949 -12.828 14.409 -1.435 0.591 0.003 C10 KED 5 KED C11 C6 C 0 1 Y N N 4.221 -12.449 14.077 -1.810 1.938 -0.007 C11 KED 6 KED C12 C7 C 0 1 Y N N 5.076 -13.377 13.488 -3.135 2.271 -0.018 C12 KED 7 KED C13 C8 C 0 1 Y N N 4.653 -14.660 13.241 -4.112 1.285 -0.020 C13 KED 8 KED C14 C9 C 0 1 Y N N 3.387 -15.004 13.575 -3.765 -0.049 -0.009 C14 KED 9 KED C15 C10 C 0 1 Y N N 2.511 -14.118 14.161 -2.422 -0.412 0.001 C15 KED 10 KED N16 N1 N 0 1 N N N 1.282 -14.490 14.475 -2.047 -1.739 0.006 N16 KED 11 KED O01 O1 O 0 1 N N N -0.626 -14.048 15.292 -0.453 -3.272 0.030 O01 KED 12 KED O07 O2 O 0 1 N N N 1.301 -9.915 12.867 2.763 -0.515 1.180 O07 KED 13 KED O08 O3 O 0 1 N N N 2.121 -7.990 14.243 2.890 -0.406 -1.339 O08 KED 14 KED O09 O4 O 0 1 N N N 3.759 -9.492 13.209 3.852 1.524 0.166 O09 KED 15 KED P06 P1 P 0 1 N N N 2.415 -9.434 13.799 2.692 0.416 0.032 P06 KED 16 KED H1 H1 H 0 1 N N N 0.114 -11.678 15.769 1.313 -1.438 0.032 H1 KED 17 KED H2 H2 H 0 1 N N N 3.506 -10.507 15.722 0.979 1.857 -0.877 H2 KED 18 KED H3 H3 H 0 1 N N N 1.792 -10.106 16.079 0.967 1.866 0.903 H3 KED 19 KED H4 H4 H 0 1 N N N 4.558 -11.441 14.270 -1.056 2.711 -0.005 H4 KED 20 KED H5 H5 H 0 1 N N N 6.081 -13.085 13.223 -3.425 3.312 -0.026 H5 KED 21 KED H6 H6 H 0 1 N N N 5.318 -15.381 12.789 -5.155 1.566 -0.028 H6 KED 22 KED H7 H7 H 0 1 N N N 3.052 -16.011 13.374 -4.532 -0.809 -0.010 H7 KED 23 KED H8 H8 H 0 1 N N N 1.001 -15.428 14.270 -2.728 -2.429 0.002 H8 KED 24 KED H9 H9 H 0 1 N N N 1.309 -7.696 13.847 2.855 0.142 -2.135 H9 KED 25 KED H10 H10 H 0 1 N N N 3.702 -9.829 12.323 4.747 1.156 0.181 H10 KED 26 # # 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 KED O07 P06 DOUB N N 1 KED O09 P06 SING N N 2 KED C13 C12 DOUB Y N 3 KED C13 C14 SING Y N 4 KED C12 C11 SING Y N 5 KED C14 C15 DOUB Y N 6 KED P06 O08 SING N N 7 KED P06 C05 SING N N 8 KED C11 C10 DOUB Y N 9 KED C15 C10 SING Y N 10 KED C15 N16 SING N N 11 KED C10 C04 SING N N 12 KED N16 C02 SING N N 13 KED C04 C03 DOUB N N 14 KED C04 C05 SING N N 15 KED C02 O01 DOUB N N 16 KED C02 C03 SING N N 17 KED C03 H1 SING N N 18 KED C05 H2 SING N N 19 KED C05 H3 SING N N 20 KED C11 H4 SING N N 21 KED C12 H5 SING N N 22 KED C13 H6 SING N N 23 KED C14 H7 SING N N 24 KED N16 H8 SING N N 25 KED O08 H9 SING N N 26 KED O09 H10 SING N N 27 # # 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 KED SMILES ACDLabs 12.01 "C2(=O)C=C(CP(=O)(O)O)c1ccccc1N2" KED InChI InChI 1.03 "InChI=1S/C10H10NO4P/c12-10-5-7(6-16(13,14)15)8-3-1-2-4-9(8)11-10/h1-5H,6H2,(H,11,12)(H2,13,14,15)" KED InChIKey InChI 1.03 KAIABXRDJQYKQE-UHFFFAOYSA-N KED SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)CC1=CC(=O)Nc2ccccc12" KED SMILES CACTVS 3.385 "O[P](O)(=O)CC1=CC(=O)Nc2ccccc12" KED SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=CC(=O)N2)CP(=O)(O)O" KED SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=CC(=O)N2)CP(=O)(O)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 KED "SYSTEMATIC NAME" ACDLabs 12.01 "[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" KED "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2-oxidanylidene-1~{H}-quinolin-4-yl)methylphosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KED "Create component" 2018-04-17 RCSB KED "Initial release" 2019-04-17 RCSB ##