data_PGL
# 
_chem_comp.id                                    PGL 
_chem_comp.name                                  "AMINOMETHYLENEPHOSPHINIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C H6 N 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                    2009-01-07 
_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                        95.038 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     PGL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_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        ? 
_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 
PGL N   N   N 0 1 N N N 50.134 18.611 -7.738 1.630  -1.327 0.196  N   PGL 1  
PGL C   C   C 0 1 N N N 50.427 17.898 -6.589 0.287  -1.023 -0.256 C   PGL 2  
PGL P   P   P 0 1 N N S 51.787 18.909 -6.020 0.470  -1.228 -2.030 P   PGL 3  
PGL O1  O1  O 0 1 N N N 53.037 18.655 -6.622 0.482  -2.693 -2.393 O1  PGL 4  
PGL O2  O2  O 0 1 N N N 51.577 20.452 -5.946 -0.922 -0.547 -2.529 O2  PGL 5  
PGL HN1 1HN H 0 1 N N N 49.358 18.034 -8.062 1.849  -2.302 -0.006 HN1 PGL 6  
PGL HN2 2HN H 0 1 N N N 50.900 18.761 -8.393 1.675  -1.235 1.210  HN2 PGL 7  
PGL H1  1H  H 0 1 N N N 49.588 17.734 -5.872 -0.438 -1.727 0.160  H1  PGL 8  
PGL H2  2H  H 0 1 N Y N 50.628 16.808 -6.711 0.000  0.000  0.000  H2  PGL 9  
PGL HP  HP  H 0 1 N N N 51.805 18.440 -4.680 1.433  -0.353 -2.574 HP  PGL 10 
PGL HO2 HO2 H 0 1 N N N 52.299 20.989 -5.643 -0.877 0.266  -3.075 HO2 PGL 11 
# 
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 
PGL N  C   SING N N 1  
PGL N  HN1 SING N N 2  
PGL N  HN2 SING N N 3  
PGL C  P   SING N N 4  
PGL C  H1  SING N N 5  
PGL C  H2  SING N N 6  
PGL P  O1  DOUB N N 7  
PGL P  O2  SING N N 8  
PGL P  HP  SING N N 9  
PGL O2 HO2 SING N N 10 
# 
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 
PGL SMILES           ACDLabs              10.04 "O=P(O)CN"                                           
PGL InChI            InChI                1.02b "InChI=1/CH6NO2P/c2-1-5(3)4/h5H,1-2H2,(H,3,4)/f/h3H" 
PGL InChIKey         InChI                1.02b OHWRASKXEUIFFB-TULZNQERCE                            
PGL SMILES_CANONICAL CACTVS               3.341 "NC[P@H](O)=O"                                       
PGL SMILES           CACTVS               3.341 "NC[PH](O)=O"                                        
PGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(N)[P@@H](=O)O"                                    
PGL SMILES           "OpenEye OEToolkits" 1.5.0 "C(N)P(=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 
PGL "SYSTEMATIC NAME" ACDLabs              10.04 "(S)-(aminomethyl)phosphinic acid" 
PGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "aminomethylphosphinic acid"       
# 
