data_GPF
# 
_chem_comp.id                                    GPF 
_chem_comp.name                                  N-(phosphonomethyl)glycine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-17 
_chem_comp.pdbx_modified_date                    2009-02-13 
_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                        169.073 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GPF 
_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        3FJZ 
_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 
GPF C1  C1  C 0 1 N N N 59.770 7.861  28.230 0.668  0.588  1.135  C1  GPF 1  
GPF C2  C2  C 0 1 N N N 59.843 7.990  30.741 -1.517 -0.329 0.636  C2  GPF 2  
GPF C3  C3  C 0 1 N N N 60.419 8.860  31.848 -2.832 -0.044 -0.043 C3  GPF 3  
GPF O1  O1  O 0 1 N N N 60.212 10.218 27.192 1.376  -1.474 -0.630 O1  GPF 4  
GPF O2  O2  O 0 1 N N N 59.084 8.403  25.856 1.938  0.912  -1.230 O2  GPF 5  
GPF O3  O3  O 0 1 N N N 61.547 8.334  26.353 3.311  -0.175 0.587  O3  GPF 6  
GPF O4  O4  O 0 1 N N N 61.010 9.952  31.529 -3.010 1.015  -0.596 O4  GPF 7  
GPF P1  P1  P 0 1 N N N 60.169 8.776  26.816 1.860  -0.035 -0.095 P1  GPF 8  
GPF O5  O5  O 0 1 N N N 60.276 8.452  33.002 -3.806 -0.968 -0.033 O5  GPF 9  
GPF N1  N1  N 0 1 N N N 60.113 8.587  29.441 -0.627 0.830  0.485  N1  GPF 10 
GPF H1  H1  H 0 1 N N N 58.689 7.659  28.230 0.544  -0.150 1.928  H1  GPF 11 
GPF H1A H1A H 0 1 N N N 60.344 6.923  28.212 1.040  1.520  1.562  H1A GPF 12 
GPF H2  H2  H 0 1 N N N 58.755 7.900  30.880 -1.688 -0.519 1.696  H2  GPF 13 
GPF H2A H2A H 0 1 N N N 60.312 6.996  30.784 -1.054 -1.204 0.180  H2A GPF 14 
GPF HO1 HO1 H 0 1 N N N 60.221 10.299 28.139 1.303  -2.146 0.062  HO1 GPF 15 
GPF HO3 HO3 H 0 1 N N N 61.549 8.242  25.407 3.997  -0.503 -0.012 HO3 GPF 16 
GPF HO5 HO5 H 0 1 N N N 60.669 9.069  33.608 -4.632 -0.740 -0.481 HO5 GPF 17 
GPF HN1 HN1 H 0 1 N N N 61.101 8.740  29.404 -1.060 1.668  0.842  HN1 GPF 18 
# 
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 
GPF P1 C1  SING N N 1  
GPF C1 N1  SING N N 2  
GPF C1 H1  SING N N 3  
GPF C1 H1A SING N N 4  
GPF N1 C2  SING N N 5  
GPF C2 C3  SING N N 6  
GPF C2 H2  SING N N 7  
GPF C2 H2A SING N N 8  
GPF O4 C3  DOUB N N 9  
GPF C3 O5  SING N N 10 
GPF P1 O1  SING N N 11 
GPF O1 HO1 SING N N 12 
GPF O2 P1  DOUB N N 13 
GPF O3 P1  SING N N 14 
GPF O3 HO3 SING N N 15 
GPF O5 HO5 SING N N 16 
GPF N1 HN1 SING N N 17 
# 
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 
GPF SMILES           ACDLabs              10.04 O=C(O)CNCP(=O)(O)O                                                           
GPF InChI            InChI                1.02b InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H 
GPF InChIKey         InChI                1.02b XDDAORKBJWWYJS-JYGMYEITCW                                                    
GPF SMILES_CANONICAL CACTVS               3.341 OC(=O)CNC[P](O)(O)=O                                                         
GPF SMILES           CACTVS               3.341 OC(=O)CNC[P](O)(O)=O                                                         
GPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)NCP(=O)(O)O                                                         
GPF SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)O)NCP(=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 
GPF "SYSTEMATIC NAME" ACDLabs              10.04 N-(phosphonomethyl)glycine              
GPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(phosphonomethylamino)ethanoic acid" 
# 
