data_GPJ
# 
_chem_comp.id                                    GPJ 
_chem_comp.name                                  GLYPHOSATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H9 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2000-11-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        170.081 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GPJ 
_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        1G6S 
_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 
GPJ P1   P1   P 0 1 N N N 60.384 8.839  26.887 -2.033 0.025  0.038  P1   GPJ 1  
GPJ O1   O1   O 0 1 N N N 60.424 10.260 27.271 -2.003 0.858  1.261  O1   GPJ 2  
GPJ O2   O2   O 0 1 N N N 59.315 8.494  25.952 -2.144 0.976  -1.257 O2   GPJ 3  
GPJ O3   O3   O 0 1 N N N 61.738 8.341  26.393 -3.305 -0.960 0.090  O3   GPJ 4  
GPJ O4   O4   O 0 1 N N N 61.129 9.949  31.654 4.329  -0.458 -0.051 O4   GPJ 5  
GPJ O5   O5   O 0 1 N N N 60.402 8.408  33.085 2.929  1.244  0.114  O5   GPJ 6  
GPJ C1   C1   C 0 1 N N N 59.927 7.894  28.290 -0.503 -0.962 -0.063 C1   GPJ 7  
GPJ C2   C2   C 0 1 N N N 60.023 7.967  30.832 1.893  -0.865 -0.070 C2   GPJ 8  
GPJ C3   C3   C 0 1 N N N 60.567 8.843  31.953 3.088  0.051  0.004  C3   GPJ 9  
GPJ N1   N1   N 1 1 N N N 60.386 8.559  29.499 0.661  -0.069 0.010  N1   GPJ 10 
GPJ HO2  HO2  H 0 1 N N N 59.289 7.577  25.704 -2.160 0.396  -2.030 HO2  GPJ 11 
GPJ HO3  HO3  H 0 1 N N N 61.712 7.424  26.145 -4.091 -0.399 0.142  HO3  GPJ 12 
GPJ HO4  HO4  H 0 1 N N N 61.257 10.286 30.775 5.095  0.129  -0.002 HO4  GPJ 13 
GPJ H11  1H1  H 0 1 N N N 58.832 7.683  28.316 -0.484 -1.507 -1.006 H11  GPJ 14 
GPJ H12  2H1  H 0 1 N N N 60.291 6.842  28.224 -0.472 -1.668 0.767  H12  GPJ 15 
GPJ H21  1H2  H 0 1 N N N 60.360 6.908  30.926 1.912  -1.410 -1.014 H21  GPJ 16 
GPJ H22  2H2  H 0 1 N N N 58.925 7.795  30.929 1.925  -1.571 0.759  H22  GPJ 17 
GPJ HN   HN   H 0 1 N N N 61.399 8.667  29.451 0.632  0.585  -0.757 HN   GPJ 18 
GPJ HN11 1HN1 H 0 0 N N N 60.081 9.532  29.476 0.643  0.436  0.884  HN11 GPJ 19 
# 
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 
GPJ P1 O1   DOUB N N 1  
GPJ P1 O2   SING N N 2  
GPJ P1 O3   SING N N 3  
GPJ P1 C1   SING N N 4  
GPJ O2 HO2  SING N N 5  
GPJ O3 HO3  SING N N 6  
GPJ O4 C3   SING N N 7  
GPJ O4 HO4  SING N N 8  
GPJ O5 C3   DOUB N N 9  
GPJ C1 N1   SING N N 10 
GPJ C1 H11  SING N N 11 
GPJ C1 H12  SING N N 12 
GPJ C2 C3   SING N N 13 
GPJ C2 N1   SING N N 14 
GPJ C2 H21  SING N N 15 
GPJ C2 H22  SING N N 16 
GPJ N1 HN   SING N N 17 
GPJ N1 HN11 SING N N 18 
# 
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 
GPJ SMILES           ACDLabs              10.04 O=C(O)C[NH2+]CP(=O)(O)O                                                                        
GPJ 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)/p+1/fC3H9NO5P/h4-5,7-8H/q+1 
GPJ InChIKey         InChI                1.02b XDDAORKBJWWYJS-FAOIOFEKCK                                                                      
GPJ SMILES_CANONICAL CACTVS               3.341 OC(=O)C[NH2+]C[P](O)(O)=O                                                                      
GPJ SMILES           CACTVS               3.341 OC(=O)C[NH2+]C[P](O)(O)=O                                                                      
GPJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)[NH2+]CP(=O)(O)O                                                                      
GPJ SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)O)[NH2+]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 
GPJ "SYSTEMATIC NAME" ACDLabs              10.04 carboxy-N-(phosphonomethyl)methanaminium 
GPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 carboxymethyl-(phosphonomethyl)azanium   
# 
