data_GAI
# 
_chem_comp.id                                    GAI 
_chem_comp.name                                  GUANIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H5 N3" 
_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                        59.070 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GAI 
_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        1RBW 
_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 
GAI C    C    C 0 1 N N N 51.422 30.526 12.191 0.051  -0.000 0.001  C    GAI 1 
GAI N1   N1   N 0 1 N N N 52.749 30.429 12.172 1.316  0.000  -0.313 N1   GAI 2 
GAI N2   N2   N 0 1 N N N 50.736 30.384 11.059 -0.327 -0.000 1.323  N2   GAI 3 
GAI N3   N3   N 0 1 N N N 50.777 30.668 13.353 -0.903 -0.000 -0.987 N3   GAI 4 
GAI HN1  HN1  H 0 1 N N N 53.193 29.510 12.186 1.583  0.000  -1.246 HN1  GAI 5 
GAI HN21 1HN2 H 0 0 N N N 49.718 30.458 11.073 0.346  -0.000 2.021  HN21 GAI 6 
GAI HN22 2HN2 H 0 0 N N N 50.990 29.492 10.634 -1.268 0.003  1.558  HN22 GAI 7 
GAI HN31 1HN3 H 0 0 N N N 49.759 30.742 13.367 -0.635 0.000  -1.919 HN31 GAI 8 
GAI HN32 2HN3 H 0 0 N N N 51.165 31.475 13.840 -1.844 -0.000 -0.752 HN32 GAI 9 
# 
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 
GAI C  N1   DOUB N N 1 
GAI C  N2   SING N N 2 
GAI C  N3   SING N N 3 
GAI N1 HN1  SING N N 4 
GAI N2 HN21 SING N N 5 
GAI N2 HN22 SING N N 6 
GAI N3 HN31 SING N N 7 
GAI N3 HN32 SING N N 8 
# 
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 
GAI SMILES           ACDLabs              10.04 [N@H]=C(N)N                                    
GAI InChI            InChI                1.02b InChI=1/CH5N3/c2-1(3)4/h(H5,2,3,4)/f/h2H,3-4H2 
GAI InChIKey         InChI                1.02b ZRALSGWEFCBTJO-HLDZQYPKCN                      
GAI SMILES_CANONICAL CACTVS               3.341 NC(N)=N                                        
GAI SMILES           CACTVS               3.341 NC(N)=N                                        
GAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=N)(N)N                                      
GAI SMILES           "OpenEye OEToolkits" 1.5.0 C(=N)(N)N                                      
# 
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 
GAI "SYSTEMATIC NAME" ACDLabs              10.04 guanidine 
GAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 guanidine 
# 
