data_7SX # _chem_comp.id 7SX _chem_comp.name "[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 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 267.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7SX _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 6D1J _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 7SX C01 C1 C 0 1 N N N 50.688 15.043 42.276 5.351 -0.852 0.102 C01 7SX 1 7SX C02 C2 C 0 1 Y N N 50.483 14.102 43.452 3.863 -0.618 0.049 C02 7SX 2 7SX C03 C3 C 0 1 Y N N 51.056 12.852 43.431 2.999 -1.703 0.001 C03 7SX 3 7SX C04 C4 C 0 1 Y N N 50.876 11.974 44.508 1.647 -1.513 -0.048 C04 7SX 4 7SX C05 C5 C 0 1 N N N 51.544 10.624 44.327 0.717 -2.698 -0.101 C05 7SX 5 7SX C06 C6 C 0 1 Y N N 50.088 12.410 45.625 1.129 -0.213 -0.049 C06 7SX 6 7SX C07 C7 C 0 1 N N N 49.817 11.567 46.784 -0.315 0.026 -0.102 C07 7SX 7 7SX C08 C8 C 0 1 N N N 50.295 10.083 46.857 -1.285 -1.125 -0.155 C08 7SX 8 7SX C13 C9 C 0 1 N N N 49.036 12.091 47.829 -0.759 1.308 -0.100 C13 7SX 9 7SX C14 C10 C 0 1 N N N 48.584 13.412 47.755 0.160 2.378 -0.049 C14 7SX 10 7SX C17 C11 C 0 1 Y N N 49.574 13.679 45.640 2.002 0.889 0.000 C17 7SX 11 7SX C18 C12 C 0 1 Y N N 49.773 14.497 44.540 3.375 0.671 0.055 C18 7SX 12 7SX N16 N1 N 0 1 N N N 48.843 14.100 46.676 1.487 2.168 -0.002 N16 7SX 13 7SX O10 O1 O 0 1 N N N 49.492 7.619 45.906 -4.030 -1.705 -0.185 O10 7SX 14 7SX O11 O2 O 0 1 N N N 47.765 9.048 47.181 -3.184 0.162 1.461 O11 7SX 15 7SX O12 O3 O 0 1 N N N 48.434 9.580 44.762 -3.231 0.533 -1.035 O12 7SX 16 7SX O15 O4 O 0 1 N N N 47.968 13.796 48.655 -0.261 3.522 -0.049 O15 7SX 17 7SX P09 P1 P 0 1 N N N 48.901 9.072 46.129 -2.988 -0.493 0.003 P09 7SX 18 7SX H1 H1 H 0 1 N N N 49.878 14.900 41.546 5.670 -0.928 1.141 H1 7SX 19 7SX H2 H2 H 0 1 N N N 50.680 16.083 42.633 5.592 -1.777 -0.421 H2 7SX 20 7SX H3 H3 H 0 1 N N N 51.655 14.827 41.798 5.867 -0.019 -0.376 H3 7SX 21 7SX H4 H4 H 0 1 N N N 51.647 12.546 42.581 3.398 -2.706 0.001 H4 7SX 22 7SX H5 H5 H 0 1 N N N 52.565 10.662 44.734 0.228 -2.819 0.866 H5 7SX 23 7SX H6 H6 H 0 1 N N N 50.966 9.855 44.860 -0.036 -2.535 -0.872 H6 7SX 24 7SX H7 H7 H 0 1 N N N 51.585 10.376 43.256 1.288 -3.597 -0.334 H7 7SX 25 7SX H8 H8 H 0 1 N N N 50.478 9.789 47.901 -1.178 -1.646 -1.106 H8 7SX 26 7SX H9 H9 H 0 1 N N N 51.216 9.946 46.271 -1.076 -1.815 0.663 H9 7SX 27 7SX H10 H10 H 0 1 N N N 48.787 11.478 48.682 -1.819 1.510 -0.139 H10 7SX 28 7SX H11 H11 H 0 1 N N N 49.346 15.489 44.548 4.056 1.509 0.097 H11 7SX 29 7SX H12 H12 H 0 1 N N N 48.461 15.022 46.620 2.090 2.927 0.033 H12 7SX 30 7SX H13 H13 H 0 1 N N N 49.427 7.388 44.987 -4.958 -1.441 -0.113 H13 7SX 31 7SX H14 H14 H 0 1 N N N 46.960 9.360 46.785 -3.039 -0.454 2.192 H14 7SX 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 7SX C01 C02 SING N N 1 7SX C03 C02 DOUB Y N 2 7SX C03 C04 SING Y N 3 7SX C02 C18 SING Y N 4 7SX C05 C04 SING N N 5 7SX C04 C06 DOUB Y N 6 7SX C18 C17 DOUB Y N 7 7SX O12 P09 DOUB N N 8 7SX C06 C17 SING Y N 9 7SX C06 C07 SING N N 10 7SX C17 N16 SING N N 11 7SX O10 P09 SING N N 12 7SX P09 C08 SING N N 13 7SX P09 O11 SING N N 14 7SX N16 C14 SING N N 15 7SX C07 C08 SING N N 16 7SX C07 C13 DOUB N N 17 7SX C14 C13 SING N N 18 7SX C14 O15 DOUB N N 19 7SX C01 H1 SING N N 20 7SX C01 H2 SING N N 21 7SX C01 H3 SING N N 22 7SX C03 H4 SING N N 23 7SX C05 H5 SING N N 24 7SX C05 H6 SING N N 25 7SX C05 H7 SING N N 26 7SX C08 H8 SING N N 27 7SX C08 H9 SING N N 28 7SX C13 H10 SING N N 29 7SX C18 H11 SING N N 30 7SX N16 H12 SING N N 31 7SX O10 H13 SING N N 32 7SX O11 H14 SING N N 33 # # 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 7SX SMILES ACDLabs 12.01 "Cc1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2" 7SX InChI InChI 1.03 "InChI=1S/C12H14NO4P/c1-7-3-8(2)12-9(6-18(15,16)17)5-11(14)13-10(12)4-7/h3-5H,6H2,1-2H3,(H,13,14)(H2,15,16,17)" 7SX InChIKey InChI 1.03 HMRCSSLTJXSSFR-UHFFFAOYSA-N 7SX SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c2C(=CC(=O)Nc2c1)C[P](O)(O)=O" 7SX SMILES CACTVS 3.385 "Cc1cc(C)c2C(=CC(=O)Nc2c1)C[P](O)(O)=O" 7SX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c2c(c1)NC(=O)C=C2CP(=O)(O)O)C" 7SX SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c2c(c1)NC(=O)C=C2CP(=O)(O)O)C" # # 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 7SX "SYSTEMATIC NAME" ACDLabs 12.01 "[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" 7SX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5,7-dimethyl-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 7SX "Create component" 2018-04-17 RCSB 7SX "Initial release" 2019-04-17 RCSB ##