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"     
# 
