data_WW2 # _chem_comp.id WW2 _chem_comp.name "cyclohexyl (S)-methylphosphonofluoridoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 F O2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Cyclosarin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 180.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WW2 _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 3K9B _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 WW2 C1 C1 C 0 1 N N N 11.952 91.024 44.801 -1.577 -1.298 -0.283 C1 WW2 1 WW2 F1 F1 F 0 1 N Y N 8.849 94.370 46.637 2.050 1.393 0.848 F1 WW2 2 WW2 O1 O1 O 0 1 N N N 7.581 92.887 46.304 1.992 -1.174 1.022 O1 WW2 3 WW2 P1 P1 P 0 1 N N S 9.022 92.930 46.564 1.909 -0.065 0.046 P1 WW2 4 WW2 C2 C2 C 0 1 N N N 13.218 90.117 45.155 -2.919 -1.193 0.446 C2 WW2 5 WW2 O2 O2 O 0 1 N N N 9.719 91.840 45.503 0.491 -0.124 -0.714 O2 WW2 6 WW2 C3 C3 C 0 1 N N N 12.813 88.610 45.480 -3.691 0.019 -0.078 C3 WW2 7 WW2 C4 C4 C 0 1 N N N 11.637 88.530 46.549 -2.875 1.290 0.171 C4 WW2 8 WW2 C5 C5 C 0 1 N N N 10.405 89.419 46.102 -1.534 1.186 -0.558 C5 WW2 9 WW2 C6 C6 C 0 1 N N N 10.826 90.958 45.937 -0.762 -0.027 -0.034 C6 WW2 10 WW2 C7 C7 C 0 1 N N N 9.207 92.559 48.318 3.258 -0.223 -1.170 C7 WW2 11 WW2 H1 H1 H 0 1 N N N 12.286 92.067 44.698 -1.028 -2.161 0.090 H1 WW2 12 WW2 H1A H1A H 0 1 N N N 11.518 90.667 43.856 -1.753 -1.413 -1.352 H1A WW2 13 WW2 H2 H2 H 0 1 N N N 13.900 90.117 44.292 -3.500 -2.098 0.268 H2 WW2 14 WW2 H2A H2A H 0 1 N N N 13.717 90.543 46.038 -2.743 -1.078 1.515 H2A WW2 15 WW2 H3 H3 H 0 1 N N N 12.478 88.127 44.550 -3.866 -0.096 -1.148 H3 WW2 16 WW2 H3A H3A H 0 1 N N N 13.693 88.088 45.884 -4.647 0.093 0.441 H3A WW2 17 WW2 H4 H4 H 0 1 N N N 11.309 87.484 46.642 -3.425 2.154 -0.202 H4 WW2 18 WW2 H4A H4A H 0 1 N N N 12.009 88.895 47.518 -2.700 1.405 1.241 H4A WW2 19 WW2 H5 H5 H 0 1 N N N 10.030 89.047 45.137 -1.710 1.070 -1.627 H5 WW2 20 WW2 H5A H5A H 0 1 N N N 9.618 89.346 46.867 -0.953 2.091 -0.380 H5A WW2 21 WW2 H6 H6 H 0 1 N N N 11.162 91.311 46.923 -0.586 0.088 1.036 H6 WW2 22 WW2 H7 H7 H 0 1 N N N 9.352 91.477 48.451 3.165 -1.175 -1.693 H7 WW2 23 WW2 H7A H7A H 0 1 N N N 10.080 93.097 48.716 3.196 0.594 -1.889 H7A WW2 24 WW2 H7B H7B H 0 1 N N N 8.302 92.877 48.857 4.218 -0.183 -0.655 H7B WW2 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 WW2 C1 C2 SING N N 1 WW2 C1 C6 SING N N 2 WW2 C1 H1 SING N N 3 WW2 C1 H1A SING N N 4 WW2 P1 F1 SING N N 5 WW2 O1 P1 DOUB N N 6 WW2 O2 P1 SING N N 7 WW2 P1 C7 SING N N 8 WW2 C2 C3 SING N N 9 WW2 C2 H2 SING N N 10 WW2 C2 H2A SING N N 11 WW2 O2 C6 SING N N 12 WW2 C3 C4 SING N N 13 WW2 C3 H3 SING N N 14 WW2 C3 H3A SING N N 15 WW2 C5 C4 SING N N 16 WW2 C4 H4 SING N N 17 WW2 C4 H4A SING N N 18 WW2 C6 C5 SING N N 19 WW2 C5 H5 SING N N 20 WW2 C5 H5A SING N N 21 WW2 C6 H6 SING N N 22 WW2 C7 H7 SING N N 23 WW2 C7 H7A SING N N 24 WW2 C7 H7B SING N N 25 # # 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 WW2 SMILES ACDLabs 11.02 "O=P(F)(OC1CCCCC1)C" WW2 SMILES_CANONICAL CACTVS 3.352 "C[P@](F)(=O)OC1CCCCC1" WW2 SMILES CACTVS 3.352 "C[P](F)(=O)OC1CCCCC1" WW2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[P@](=O)(OC1CCCCC1)F" WW2 SMILES "OpenEye OEToolkits" 1.7.0 "CP(=O)(OC1CCCCC1)F" WW2 InChI InChI 1.03 "InChI=1S/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3/t11-/m0/s1" WW2 InChIKey InChI 1.03 SNTRKUOVAPUGAY-NSHDSACASA-N # # 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 WW2 "SYSTEMATIC NAME" ACDLabs 11.02 "cyclohexyl (S)-methylphosphonofluoridate" WW2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[fluoro(methyl)phosphoryl]oxycyclohexane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WW2 "Create component" 2009-10-22 RCSB WW2 "Modify descriptor" 2011-06-04 RCSB WW2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id WW2 _pdbx_chem_comp_synonyms.name Cyclosarin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##