data_L2Y # _chem_comp.id L2Y _chem_comp.name "(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 F N2 O P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "A-230 (Nerve agent)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-01 _chem_comp.pdbx_modified_date 2020-06-26 _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 194.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L2Y _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 6NTO _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 L2Y C01 C1 C 0 1 N N N 4.006 -50.164 -30.864 3.380 -1.207 0.858 C01 L2Y 1 L2Y C02 C2 C 0 1 N N N 3.920 -51.480 -30.093 2.899 -0.879 -0.558 C02 L2Y 2 L2Y C04 C3 C 0 1 N N N 1.677 -52.123 -30.618 2.109 1.531 -0.636 C04 L2Y 3 L2Y C05 C4 C 0 1 N N N 1.243 -52.493 -29.202 2.399 2.135 0.739 C05 L2Y 4 L2Y C06 C5 C 0 1 N N N 3.379 -53.804 -30.460 0.525 -0.313 -0.289 C06 L2Y 5 L2Y C07 C6 C 0 1 N N N 4.883 -53.918 -30.214 0.210 -1.785 -0.220 C07 L2Y 6 L2Y C11 C7 C 0 1 N N N 4.628 -56.986 -32.065 -3.101 1.438 -0.406 C11 L2Y 7 L2Y N03 N1 N 0 1 N N N 3.083 -52.425 -30.816 1.815 0.103 -0.490 N03 L2Y 8 L2Y N08 N2 N 0 1 N N N 3.022 -54.610 -31.615 -0.423 0.558 -0.160 N08 L2Y 9 L2Y O12 O1 O 0 1 N N N 2.905 -56.676 -29.773 -2.230 -1.070 -0.922 O12 L2Y 10 L2Y P09 P1 P 0 1 N N S 3.056 -56.293 -31.357 -1.977 0.060 -0.001 P09 L2Y 11 L2Y F1 F1 F 0 1 N Y N 1.937 -56.609 -32.135 -2.246 -0.433 1.572 F1 L2Y 12 L2Y H1 H1 H 0 1 N N N 4.640 -49.455 -30.311 3.743 -0.298 1.337 H1 L2Y 13 L2Y H2 H2 H 0 1 N N N 4.442 -50.349 -31.857 2.553 -1.617 1.436 H2 L2Y 14 L2Y H3 H3 H 0 1 N N N 2.997 -49.740 -30.980 4.187 -1.938 0.807 H3 L2Y 15 L2Y H4 H4 H 0 1 N N N 4.929 -51.901 -29.977 3.726 -0.468 -1.137 H4 L2Y 16 L2Y H5 H5 H 0 1 N N N 3.485 -51.293 -29.100 2.536 -1.789 -1.037 H5 L2Y 17 L2Y H6 H6 H 0 1 N N N 1.512 -51.047 -30.777 1.252 2.035 -1.082 H6 L2Y 18 L2Y H7 H7 H 0 1 N N N 1.079 -52.697 -31.341 2.980 1.658 -1.280 H7 L2Y 19 L2Y H8 H8 H 0 1 N N N 0.177 -52.257 -29.071 3.257 1.631 1.184 H8 L2Y 20 L2Y H9 H9 H 0 1 N N N 1.403 -53.569 -29.039 2.618 3.198 0.630 H9 L2Y 21 L2Y H10 H10 H 0 1 N N N 1.837 -51.920 -28.475 1.528 2.009 1.382 H10 L2Y 22 L2Y H12 H12 H 0 1 N N N 5.159 -53.310 -29.340 1.092 -2.329 0.119 H12 L2Y 23 L2Y H13 H13 H 0 1 N N N 5.145 -54.970 -30.026 -0.609 -1.949 0.481 H13 L2Y 24 L2Y H14 H14 H 0 1 N N N 5.428 -53.557 -31.099 -0.080 -2.142 -1.208 H14 L2Y 25 L2Y H15 H15 H 0 1 N N N 4.656 -58.073 -31.902 -2.926 1.760 -1.432 H15 L2Y 26 L2Y H16 H16 H 0 1 N N N 4.668 -56.776 -33.144 -4.134 1.107 -0.300 H16 L2Y 27 L2Y H17 H17 H 0 1 N N N 5.491 -56.518 -31.569 -2.914 2.270 0.273 H17 L2Y 28 # # 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 L2Y C11 P09 SING N N 1 L2Y N08 P09 SING N N 2 L2Y N08 C06 DOUB N N 3 L2Y P09 O12 DOUB N N 4 L2Y C01 C02 SING N N 5 L2Y N03 C04 SING N N 6 L2Y N03 C06 SING N N 7 L2Y N03 C02 SING N N 8 L2Y C04 C05 SING N N 9 L2Y C06 C07 SING N N 10 L2Y P09 F1 SING N N 11 L2Y C01 H1 SING N N 12 L2Y C01 H2 SING N N 13 L2Y C01 H3 SING N N 14 L2Y C02 H4 SING N N 15 L2Y C02 H5 SING N N 16 L2Y C04 H6 SING N N 17 L2Y C04 H7 SING N N 18 L2Y C05 H8 SING N N 19 L2Y C05 H9 SING N N 20 L2Y C05 H10 SING N N 21 L2Y C07 H12 SING N N 22 L2Y C07 H13 SING N N 23 L2Y C07 H14 SING N N 24 L2Y C11 H15 SING N N 25 L2Y C11 H16 SING N N 26 L2Y C11 H17 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 L2Y SMILES ACDLabs 12.01 "CCN(CC)C(\C)=N\P(C)(=O)F" L2Y InChI InChI 1.03 "InChI=1S/C7H16FN2OP/c1-5-10(6-2)7(3)9-12(4,8)11/h5-6H2,1-4H3/b9-7+/t12-/m0/s1" L2Y InChIKey InChI 1.03 OUJDIWHRYQBZSR-CRALRDPISA-N L2Y SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C(C)=N[P@](C)(F)=O" L2Y SMILES CACTVS 3.385 "CCN(CC)C(C)=N[P](C)(F)=O" L2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)/C(=N/[P@](=O)(C)F)/C" L2Y SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)C(=NP(=O)(C)F)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 L2Y "SYSTEMATIC NAME" ACDLabs 12.01 "(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride" L2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N},~{N}-diethyl-~{N}'-[fluoranyl(methyl)phosphoryl]ethanimidamide" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L2Y _pdbx_chem_comp_synonyms.name "A-230 (Nerve agent)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L2Y "Create component" 2019-02-01 RCSB L2Y "Modify synonyms" 2019-05-02 RCSB L2Y "Modify synonyms" 2020-06-05 PDBE L2Y "Initial release" 2020-07-01 RCSB ##