data_HGU
# 
_chem_comp.id                                    HGU 
_chem_comp.name                                  N-HYDROXYGUANIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H5 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-02 
_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                        75.070 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HGU 
_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        1DJ5 
_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 
HGU O    O    O 0 1 N N N -4.207 16.733 0.620  0.007  0.000  -1.876 O    HGU 1  
HGU N    N    N 0 1 N N N -4.457 16.649 -0.780 -0.664 -0.000 -0.630 N    HGU 2  
HGU C    C    C 0 1 N N N -3.912 17.560 -1.587 0.056  -0.000 0.539  C    HGU 3  
HGU NH1  NH1  N 0 1 N N N -4.170 17.522 -2.896 1.359  0.000  0.502  NH1  HGU 4  
HGU NH2  NH2  N 0 1 N N N -3.166 18.536 -1.040 -0.596 -0.000 1.749  NH2  HGU 5  
HGU HO   HO   H 0 1 N N N -4.595 16.084 1.194  -0.674 0.000  -2.562 HO   HGU 6  
HGU HN   HN   H 0 1 N N N -5.465 16.633 -0.934 -1.634 -0.000 -0.603 HN   HGU 7  
HGU HN1  HN1  H 0 1 N N N -4.293 17.678 -1.895 1.819  0.000  -0.351 HN1  HGU 8  
HGU HN21 1HN2 H 0 0 N N N -2.749 19.232 -1.657 -0.088 -0.000 2.575  HN21 HGU 9  
HGU HN22 2HN2 H 0 0 N N N -2.431 18.113 -0.472 -1.566 0.003  1.777  HN22 HGU 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 
HGU O   N    SING N N 1 
HGU O   HO   SING N N 2 
HGU N   C    SING N N 3 
HGU N   HN   SING N N 4 
HGU C   NH1  DOUB N N 5 
HGU C   NH2  SING N N 6 
HGU NH1 HN1  SING N N 7 
HGU NH2 HN21 SING N N 8 
HGU NH2 HN22 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 
HGU SMILES           ACDLabs              10.04 [N@H]=C(N)NO                                         
HGU InChI            InChI                1.02b InChI=1/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/f/h2,4H,3H2 
HGU InChIKey         InChI                1.02b WFBHRSAKANVBKH-VAGMHOQLCA                            
HGU SMILES_CANONICAL CACTVS               3.341 NC(=N)NO                                             
HGU SMILES           CACTVS               3.341 NC(=N)NO                                             
HGU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=N)(N)NO                                           
HGU SMILES           "OpenEye OEToolkits" 1.5.0 C(=N)(N)NO                                           
# 
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 
HGU "SYSTEMATIC NAME" ACDLabs              10.04 1-hydroxyguanidine 
HGU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-hydroxyguanidine 
# 
