data_VX # _chem_comp.id VX _chem_comp.name "O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H9 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 124.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1VXR _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 VX P1 P1 P 0 1 N N S 5.411 64.031 61.589 0.369 1.112 -3.336 P1 VX 1 VX O1 O1 O 0 1 N N N 4.177 64.069 60.795 -0.750 1.957 -2.799 O1 VX 2 VX O2 O2 O 0 1 N N N 5.332 64.905 62.716 -0.080 -0.360 -3.834 O2 VX 3 VX C1 C1 C 0 1 N N N 5.927 62.385 62.089 1.227 1.851 -4.711 C1 VX 4 VX C2 C2 C 0 1 N N N 4.170 65.102 63.571 0.882 -1.315 -4.245 C2 VX 5 VX C3 C3 C 0 1 N N N 4.055 64.166 64.627 0.170 -2.587 -4.652 C3 VX 6 VX H1 1H H 0 1 N N N 6.864 62.356 62.692 1.169 2.940 -4.649 H1 VX 7 VX H2 2H H 0 1 N N N 5.101 61.867 62.630 2.278 1.552 -4.702 H2 VX 8 VX H3 3H H 0 1 N N N 6.018 61.720 61.198 0.776 1.527 -5.653 H3 VX 9 VX H21 1H2 H 0 1 N N N 4.153 66.142 63.970 1.448 -0.905 -5.087 H21 VX 10 VX H22 2H2 H 0 1 N N N 3.236 65.116 62.961 1.566 -1.507 -3.413 H22 VX 11 VX H31 1H3 H 0 1 N N N 3.165 64.316 65.281 0.885 -3.348 -4.976 H31 VX 12 VX H32 2H3 H 0 1 N N N 4.071 63.125 64.227 -0.416 -2.986 -3.817 H32 VX 13 VX H33 3H3 H 0 1 N N N 4.988 64.151 65.236 -0.533 -2.392 -5.469 H33 VX 14 VX O3 O3 O 0 1 N Y N ? ? ? 1.540 0.794 -2.267 O3 VX 15 VX H3O H3O H 0 1 N Y N ? ? ? 1.421 1.077 -1.335 H3O VX 16 # 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 VX P1 O1 DOUB N N 1 VX P1 O2 SING N N 2 VX P1 C1 SING N N 3 VX O2 C2 SING N N 4 VX C1 H1 SING N N 5 VX C1 H2 SING N N 6 VX C1 H3 SING N N 7 VX C2 C3 SING N N 8 VX C2 H21 SING N N 9 VX C2 H22 SING N N 10 VX C3 H31 SING N N 11 VX C3 H32 SING N N 12 VX C3 H33 SING N N 13 VX P1 O3 SING N N 14 VX O3 H3O SING N N 15 # 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 VX SMILES ACDLabs 10.04 "O=P(O)(OCC)C" VX SMILES_CANONICAL CACTVS 3.341 "CCO[P@](C)(O)=O" VX SMILES CACTVS 3.341 "CCO[P](C)(O)=O" VX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCO[P@](=O)(C)O" VX SMILES "OpenEye OEToolkits" 1.5.0 "CCOP(=O)(C)O" VX InChI InChI 1.03 "InChI=1S/C3H9O3P/c1-3-6-7(2,4)5/h3H2,1-2H3,(H,4,5)" VX InChIKey InChI 1.03 UFZOPKFMKMAWLU-UHFFFAOYSA-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 VX "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl hydrogen (S)-methylphosphonate" VX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethoxy-methyl-phosphinic 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 VX "Create component" 1999-07-08 RCSB VX "Modify descriptor" 2011-06-04 RCSB #