data_P9T # _chem_comp.id P9T _chem_comp.name "[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 F2 O5 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 276.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P9T _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 6D1F _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 P9T C02 C1 C 0 1 N N N 48.933 12.044 47.438 -0.049 -2.397 -0.022 C02 P9T 1 P9T C03 C2 C 0 1 N N N 49.370 10.702 47.386 0.864 -1.323 -0.023 C03 P9T 2 P9T C04 C3 C 0 1 N N N 50.022 10.288 46.272 0.403 -0.045 -0.013 C04 P9T 3 P9T C05 C4 C 0 1 N N N 50.458 8.811 46.184 1.357 1.122 -0.015 C05 P9T 4 P9T C10 C5 C 0 1 Y N N 50.207 11.215 45.149 -1.045 0.168 -0.001 C10 P9T 5 P9T C11 C6 C 0 1 Y N N 50.871 10.839 43.937 -1.585 1.461 0.003 C11 P9T 6 P9T C13 C7 C 0 1 Y N N 50.948 11.788 42.939 -2.954 1.628 0.008 C13 P9T 7 P9T C14 C8 C 0 1 Y N N 50.429 13.001 43.093 -3.794 0.521 0.009 C14 P9T 8 P9T C16 C9 C 0 1 Y N N 49.791 13.412 44.180 -3.273 -0.760 0.004 C16 P9T 9 P9T C17 C10 C 0 1 Y N N 49.666 12.485 45.249 -1.899 -0.950 -0.001 C17 P9T 10 P9T F12 F1 F 0 1 N N N 51.420 9.657 43.689 -0.769 2.538 0.003 F12 P9T 11 P9T F15 F2 F 0 1 N N N 50.597 13.812 42.003 -5.133 0.699 0.014 F15 P9T 12 P9T O01 O1 O 0 1 N N N 48.374 12.357 48.387 0.377 -3.538 -0.030 O01 P9T 13 P9T O07 O2 O 0 1 N N N 48.344 8.286 44.490 3.257 -0.410 -1.180 O07 P9T 14 P9T O08 O3 O 0 1 N N N 48.126 7.796 46.986 4.088 1.746 -0.165 O08 P9T 15 P9T O09 O4 O 0 1 N N N 49.553 6.334 45.483 3.371 -0.288 1.338 O09 P9T 16 P9T O18 O5 O 0 1 N N N 49.074 12.819 46.373 -1.376 -2.195 -0.005 O18 P9T 17 P9T P06 P1 P 0 1 N N N 48.986 7.793 45.750 3.072 0.504 -0.031 P06 P9T 18 P9T H1 H1 H 0 1 N N N 49.190 10.026 48.209 1.927 -1.515 -0.031 H1 P9T 19 P9T H2 H2 H 0 1 N N N 50.862 8.485 47.154 1.182 1.733 -0.900 H2 P9T 20 P9T H3 H3 H 0 1 N N N 51.230 8.697 45.408 1.196 1.724 0.879 H3 P9T 21 P9T H4 H4 H 0 1 N N N 51.442 11.539 42.011 -3.374 2.622 0.012 H4 P9T 22 P9T H5 H5 H 0 1 N N N 49.383 14.410 44.250 -3.936 -1.612 0.005 H5 P9T 23 P9T H6 H6 H 0 1 N N N 47.262 8.127 46.770 5.021 1.491 -0.181 H6 P9T 24 P9T H7 H7 H 0 1 N N N 49.368 6.081 44.586 3.269 0.252 2.135 H7 P9T 25 # # 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 P9T F15 C14 SING N N 1 P9T C13 C14 DOUB Y N 2 P9T C13 C11 SING Y N 3 P9T C14 C16 SING Y N 4 P9T F12 C11 SING N N 5 P9T C11 C10 DOUB Y N 6 P9T C16 C17 DOUB Y N 7 P9T O07 P06 DOUB N N 8 P9T C10 C17 SING Y N 9 P9T C10 C04 SING N N 10 P9T C17 O18 SING N N 11 P9T O09 P06 SING N N 12 P9T P06 C05 SING N N 13 P9T P06 O08 SING N N 14 P9T C05 C04 SING N N 15 P9T C04 C03 DOUB N N 16 P9T O18 C02 SING N N 17 P9T C03 C02 SING N N 18 P9T C02 O01 DOUB N N 19 P9T C03 H1 SING N N 20 P9T C05 H2 SING N N 21 P9T C05 H3 SING N N 22 P9T C13 H4 SING N N 23 P9T C16 H5 SING N N 24 P9T O08 H6 SING N N 25 P9T O09 H7 SING N N 26 # # 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 P9T SMILES ACDLabs 12.01 "C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2" P9T InChI InChI 1.03 "InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(H2,14,15,16)" P9T InChIKey InChI 1.03 RMYHVOFFXNNDCT-UHFFFAOYSA-N P9T SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)CC1=CC(=O)Oc2cc(F)cc(F)c12" P9T SMILES CACTVS 3.385 "O[P](O)(=O)CC1=CC(=O)Oc2cc(F)cc(F)c12" P9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F" P9T SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F" # # 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 P9T "SYSTEMATIC NAME" ACDLabs 12.01 "[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" P9T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[5,7-bis(fluoranyl)-2-oxidanylidene-chromen-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 P9T "Create component" 2018-04-17 RCSB P9T "Initial release" 2019-04-17 RCSB ##