data_AGU
# 
_chem_comp.id                                    AGU 
_chem_comp.name                                  AMINOGUANIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H6 N4" 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        74.085 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AGU 
_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        2NOS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AGU C    C    C 0 1 N N N 67.779 -4.967 52.951 -0.035 -0.005 -0.485 C    AGU 1  
AGU N1   N1   N 0 1 N N N 66.943 -5.796 53.553 -1.339 -0.019 -0.498 N1   AGU 2  
AGU N2   N2   N 0 1 N N N 67.748 -3.680 53.277 0.663  0.018  -1.669 N2   AGU 3  
AGU N3   N3   N 0 1 N N N 68.629 -5.454 52.044 0.639  -0.015 0.711  N3   AGU 4  
AGU N4   N4   N 0 1 N N N 69.501 -4.687 51.396 -0.054 -0.039 1.887  N4   AGU 5  
AGU HN1  HN1  H 0 1 N N N 66.066 -5.557 53.088 -1.815 -0.012 -1.343 HN1  AGU 6  
AGU HN21 1HN2 H 0 0 N N N 68.392 -3.040 52.812 0.186  0.025  -2.514 HN21 AGU 7  
AGU HN22 2HN2 H 0 0 N N N 67.866 -3.592 54.286 1.633  0.028  -1.659 HN22 AGU 8  
AGU HN3  HN3  H 0 1 N N N 68.079 -5.953 51.344 1.609  -0.005 0.721  HN3  AGU 9  
AGU HN41 1HN4 H 0 0 N N N 70.150 -5.059 50.703 0.629  -0.042 2.628  HN41 AGU 10 
AGU HN42 2HN4 H 0 0 N N N 70.050 -4.187 52.095 -0.547 0.839  1.951  HN42 AGU 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 
AGU C  N1   DOUB N N 1  
AGU C  N2   SING N N 2  
AGU C  N3   SING N N 3  
AGU N1 HN1  SING N N 4  
AGU N2 HN21 SING N N 5  
AGU N2 HN22 SING N N 6  
AGU N3 N4   SING N N 7  
AGU N3 HN3  SING N N 8  
AGU N4 HN41 SING N N 9  
AGU N4 HN42 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 
AGU SMILES           ACDLabs              10.04 [N@H]=C(N)NN                                         
AGU InChI            InChI                1.02b InChI=1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/f/h2,5H,3H2 
AGU InChIKey         InChI                1.02b HAMNKKUPIHEESI-FKMIFAIOCD                            
AGU SMILES_CANONICAL CACTVS               3.341 NNC(N)=N                                             
AGU SMILES           CACTVS               3.341 NNC(N)=N                                             
AGU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=N)(N)NN                                           
AGU SMILES           "OpenEye OEToolkits" 1.5.0 C(=N)(N)NN                                           
# 
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 
AGU "SYSTEMATIC NAME" ACDLabs              10.04 hydrazinecarboximidamide 
AGU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-aminoguanidine         
# 
