data_T6Z # _chem_comp.id T6Z _chem_comp.name "[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 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 253.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T6Z _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 6D1I _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 T6Z C01 C1 C 0 1 N N N 49.878 14.896 44.656 3.179 2.278 0.007 C01 T6Z 1 T6Z C03 C2 C 0 1 N N N 50.788 12.711 44.226 0.789 1.854 0.020 C03 T6Z 2 T6Z C05 C3 C 0 1 N N N 50.968 11.344 44.599 -0.343 1.010 0.023 C05 T6Z 3 T6Z C06 C4 C 0 1 N N N 50.440 10.843 45.786 -0.190 -0.337 0.015 C06 T6Z 4 T6Z C07 C5 C 0 1 N N N 50.632 9.392 46.269 -1.390 -1.248 0.017 C07 T6Z 5 T6Z C12 C6 C 0 1 Y N N 49.717 11.747 46.565 1.167 -0.887 0.003 C12 T6Z 6 T6Z C13 C7 C 0 1 Y N N 49.197 11.323 47.741 1.388 -2.268 -0.007 C13 T6Z 7 T6Z C14 C8 C 0 1 Y N N 48.455 12.153 48.559 2.667 -2.749 -0.019 C14 T6Z 8 T6Z C15 C9 C 0 1 Y N N 48.311 13.466 48.175 3.749 -1.879 -0.021 C15 T6Z 9 T6Z C16 C10 C 0 1 Y N N 48.846 13.922 46.985 3.555 -0.515 -0.011 C16 T6Z 10 T6Z C17 C11 C 0 1 Y N N 49.569 13.085 46.162 2.262 -0.002 0.000 C17 T6Z 11 T6Z N02 N1 N 0 1 N N N 50.073 13.470 45.002 2.038 1.359 0.009 N02 T6Z 12 T6Z O04 O1 O 0 1 N N N 51.206 13.145 43.223 0.628 3.063 0.023 O04 T6Z 13 T6Z O09 O2 O 0 1 N N N 49.658 6.897 45.690 -4.192 -1.217 0.167 O09 T6Z 14 T6Z O10 O3 O 0 1 N N N 48.519 8.746 44.608 -2.879 0.686 1.180 O10 T6Z 15 T6Z O11 O4 O 0 1 N N N 48.245 8.405 47.038 -3.018 0.591 -1.338 O11 T6Z 16 T6Z P08 P1 P 0 1 N N N 49.162 8.354 45.870 -2.913 -0.247 0.032 P08 T6Z 17 T6Z H1 H1 H 0 1 N N N 49.251 15.377 45.421 2.818 3.306 0.014 H1 T6Z 18 T6Z H2 H2 H 0 1 N N N 50.855 15.400 44.613 3.791 2.101 0.891 H2 T6Z 19 T6Z H3 H3 H 0 1 N N N 49.383 14.971 43.676 3.779 2.110 -0.888 H3 T6Z 20 T6Z H4 H4 H 0 1 N N N 51.524 10.686 43.948 -1.334 1.439 0.032 H4 T6Z 21 T6Z H5 H5 H 0 1 N N N 51.517 8.964 45.776 -1.374 -1.872 -0.877 H5 T6Z 22 T6Z H6 H6 H 0 1 N N N 50.784 9.394 47.358 -1.363 -1.882 0.903 H6 T6Z 23 T6Z H7 H7 H 0 1 N N N 49.368 10.302 48.050 0.552 -2.951 -0.005 H7 T6Z 24 T6Z H8 H8 H 0 1 N N N 48.004 11.784 49.468 2.837 -3.815 -0.026 H8 T6Z 25 T6Z H9 H9 H 0 1 N N N 47.772 14.151 48.813 4.753 -2.276 -0.030 H9 T6Z 26 T6Z H10 H10 H 0 1 N N N 48.695 14.951 46.695 4.403 0.154 -0.013 H10 T6Z 27 T6Z H11 H11 H 0 1 N N N 49.437 6.592 44.818 -5.039 -0.751 0.181 H11 T6Z 28 T6Z H12 H12 H 0 1 N N N 47.384 8.689 46.753 -3.045 0.043 -2.134 H12 T6Z 29 # # 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 T6Z O04 C03 DOUB N N 1 T6Z C03 C05 SING N N 2 T6Z C03 N02 SING N N 3 T6Z C05 C06 DOUB N N 4 T6Z O10 P08 DOUB N N 5 T6Z C01 N02 SING N N 6 T6Z N02 C17 SING N N 7 T6Z O09 P08 SING N N 8 T6Z C06 C07 SING N N 9 T6Z C06 C12 SING N N 10 T6Z P08 C07 SING N N 11 T6Z P08 O11 SING N N 12 T6Z C17 C12 DOUB Y N 13 T6Z C17 C16 SING Y N 14 T6Z C12 C13 SING Y N 15 T6Z C16 C15 DOUB Y N 16 T6Z C13 C14 DOUB Y N 17 T6Z C15 C14 SING Y N 18 T6Z C01 H1 SING N N 19 T6Z C01 H2 SING N N 20 T6Z C01 H3 SING N N 21 T6Z C05 H4 SING N N 22 T6Z C07 H5 SING N N 23 T6Z C07 H6 SING N N 24 T6Z C13 H7 SING N N 25 T6Z C14 H8 SING N N 26 T6Z C15 H9 SING N N 27 T6Z C16 H10 SING N N 28 T6Z O09 H11 SING N N 29 T6Z O11 H12 SING N N 30 # # 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 T6Z SMILES ACDLabs 12.01 "CN2C(C=C(CP(O)(=O)O)c1ccccc12)=O" T6Z InChI InChI 1.03 "InChI=1S/C11H12NO4P/c1-12-10-5-3-2-4-9(10)8(6-11(12)13)7-17(14,15)16/h2-6H,7H2,1H3,(H2,14,15,16)" T6Z InChIKey InChI 1.03 LOQZOOPJJBKDAA-UHFFFAOYSA-N T6Z SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2ccccc12" T6Z SMILES CACTVS 3.385 "CN1C(=O)C=C(C[P](O)(O)=O)c2ccccc12" T6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccccc2C(=CC1=O)CP(=O)(O)O" T6Z SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccccc2C(=CC1=O)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 T6Z "SYSTEMATIC NAME" ACDLabs 12.01 "[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" T6Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1-methyl-2-oxidanylidene-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 T6Z "Create component" 2018-04-17 RCSB T6Z "Initial release" 2019-04-17 RCSB ##