data_PPM
# 
_chem_comp.id                                    PPM 
_chem_comp.name                                  "PHOSPHONOMETHYL GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H5 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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      GB 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        96.022 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPM 
_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 
PPM CM   CM   C 0 1 N N N 12.231 11.697 -6.370 1.779  0.000  -0.212 CM   PPM 1  
PPM P    P    P 0 1 N N N 13.989 11.788 -6.739 -0.028 0.000  0.030  P    PPM 2  
PPM O1P  O1P  O 0 1 N N N 14.462 13.190 -6.780 -0.332 0.000  1.479  O1P  PPM 3  
PPM O2P  O2P  O 0 1 N N N 14.332 11.045 -8.016 -0.661 1.315  -0.651 O2P  PPM 4  
PPM O3P  O3P  O 0 1 N N N 14.836 11.055 -5.773 -0.661 -1.315 -0.651 O3P  PPM 5  
PPM HM1  1HM  H 0 1 N N N 11.632 12.309 -7.084 2.207  0.890  0.249  HM1  PPM 6  
PPM HM2  2HM  H 0 1 N N N 11.875 10.641 -6.339 2.207  -0.890 0.249  HM2  PPM 7  
PPM HM3  3HM  H 0 1 N N N 11.983 12.239 -5.428 2.003  0.000  -1.278 HM3  PPM 8  
PPM HOP2 2HOP H 0 0 N N N 15.260 11.093 -8.210 -0.256 2.077  -0.215 HOP2 PPM 9  
PPM HOP3 3HOP H 0 0 N N N 15.764 11.103 -5.967 -0.256 -2.077 -0.215 HOP3 PPM 10 
# 
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 
PPM CM  P    SING N N 1 
PPM CM  HM1  SING N N 2 
PPM CM  HM2  SING N N 3 
PPM CM  HM3  SING N N 4 
PPM P   O1P  DOUB N N 5 
PPM P   O2P  SING N N 6 
PPM P   O3P  SING N N 7 
PPM O2P HOP2 SING N N 8 
PPM O3P HOP3 SING N N 9 
# 
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 
PPM SMILES           ACDLabs              10.04 O=P(O)(O)C                                        
PPM InChI            InChI                1.02b InChI=1/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H 
PPM InChIKey         InChI                1.02b YACKEPLHDIMKIO-IBIRENAJCP                         
PPM SMILES_CANONICAL CACTVS               3.341 C[P](O)(O)=O                                      
PPM SMILES           CACTVS               3.341 C[P](O)(O)=O                                      
PPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CP(=O)(O)O                                        
PPM SMILES           "OpenEye OEToolkits" 1.5.0 CP(=O)(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 
PPM "SYSTEMATIC NAME" ACDLabs              10.04 "methylphosphonic acid" 
PPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methylphosphonic acid" 
# 
