data_SOM # _chem_comp.id SOM _chem_comp.name "METHYL PHOSPHINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C H5 O2 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 2008-10-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by MPS _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 80.023 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SOM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 SOM P1 P1 P 0 1 N N R 5.405 63.461 61.144 0.057 -0.305 -0.028 P1 SOM 1 SOM O1 O1 O 0 1 N N N 4.103 63.469 60.421 -1.016 0.237 -1.097 O1 SOM 2 SOM O2 O2 O 0 1 N N N 5.439 64.499 62.131 1.387 0.269 -0.329 O2 SOM 3 SOM C1 C1 C 0 1 N N N 5.697 61.888 61.905 -0.452 0.188 1.650 C1 SOM 4 SOM HP1 HP1 H 0 1 N N N 6.434 63.698 60.194 0.126 -1.722 -0.105 HP1 SOM 5 SOM HO1 HO1 H 0 1 N N N 4.080 62.780 59.766 -0.710 -0.044 -1.970 HO1 SOM 6 SOM H11 1H1 H 0 1 N N N 6.671 61.882 62.446 0.274 -0.179 2.374 H11 SOM 7 SOM H12 2H1 H 0 1 N N N 4.854 61.590 62.571 -0.505 1.275 1.708 H12 SOM 8 SOM H13 3H1 H 0 1 N N N 5.630 61.055 61.166 -1.432 -0.235 1.871 H13 SOM 9 # 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 SOM P1 O1 SING N N 1 SOM P1 O2 DOUB N N 2 SOM P1 C1 SING N N 3 SOM P1 HP1 SING N N 4 SOM O1 HO1 SING N N 5 SOM C1 H11 SING N N 6 SOM C1 H12 SING N N 7 SOM C1 H13 SING N N 8 # 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 SOM SMILES ACDLabs 10.04 "O=P(O)C" SOM InChI InChI 1.02b "InChI=1/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/f/h2H" SOM InChIKey InChI 1.02b BCDIWLCKOCHCIH-QEZKKOIZCI SOM SMILES_CANONICAL CACTVS 3.341 "C[P@@H](O)=O" SOM SMILES CACTVS 3.341 "C[PH](O)=O" SOM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[P@H](=O)O" SOM SMILES "OpenEye OEToolkits" 1.5.0 "CP(=O)O" # 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 SOM "SYSTEMATIC NAME" ACDLabs 10.04 "(R)-methylphosphinic acid" SOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methylphosphinic 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 SOM "Create component" 1999-07-08 RCSB #