data_IHG
# 
_chem_comp.id                                    IHG 
_chem_comp.name                                  "N-ISOPROPYL-N'-HYDROXYGUANIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-25 
_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                        117.150 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IHG 
_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        1LZZ 
_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 
IHG C1   C1   C 0 1 N N N 11.777 1.714  61.630 -0.973 0.470  2.782  C1   IHG 1  
IHG C2   C2   C 0 1 N N N 12.111 1.476  60.146 0.088  0.236  1.705  C2   IHG 2  
IHG C3   C3   C 0 1 N N N 11.699 2.677  59.269 1.076  -0.828 2.186  C3   IHG 3  
IHG NE   NE   N 0 1 N N N 11.391 0.242  59.679 -0.558 -0.219 0.472  NE   IHG 4  
IHG CZ   CZ   C 0 1 N N N 12.110 -0.450 58.752 0.001  0.078  -0.747 CZ   IHG 5  
IHG NH1  NH1  N 0 1 N N N 11.629 -1.583 58.247 -0.605 -0.349 -1.904 NH1  IHG 6  
IHG NH2  NH2  N 0 1 N N N 13.315 -0.009 58.325 1.107  0.765  -0.807 NH2  IHG 7  
IHG OH   OH   O 0 1 N N N 10.375 -1.962 58.333 -0.029 -0.042 -3.161 OH   IHG 8  
IHG H11  1H1  H 0 1 N N N 12.074 0.846  62.263 -0.492 0.808  3.699  H11  IHG 9  
IHG H12  2H1  H 0 1 N N N 12.229 2.663  62.001 -1.677 1.228  2.439  H12  IHG 10 
IHG H13  3H1  H 0 1 N N N 10.700 1.968  61.768 -1.507 -0.460 2.974  H13  IHG 11 
IHG H21  1H2  H 0 1 N N N 13.214 1.347  60.048 0.622  1.167  1.513  H21  IHG 12 
IHG H31  1H3  H 0 1 N N N 11.940 2.504  58.194 0.542  -1.759 2.378  H31  IHG 13 
IHG H32  2H3  H 0 1 N N N 10.622 2.931  59.407 1.832  -0.994 1.419  H32  IHG 14 
IHG H33  3H3  H 0 1 N N N 12.151 3.626  59.640 1.557  -0.489 3.104  H33  IHG 15 
IHG HE1  1HE  H 0 1 N N N 10.458 0.467  59.331 -1.381 -0.730 0.516  HE1  IHG 16 
IHG HH11 1HH1 H 0 0 N N N 12.194 -2.341 58.628 -1.428 -0.860 -1.860 HH11 IHG 17 
IHG HH21 1HH2 H 0 0 N N N 14.057 -0.629 58.647 1.502  0.975  -1.667 HH21 IHG 18 
IHG HH1  1HH  H 0 1 N N N 10.031 -2.771 57.972 -0.604 -0.430 -3.834 HH1  IHG 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 
IHG C1  C2   SING N N 1  
IHG C1  H11  SING N N 2  
IHG C1  H12  SING N N 3  
IHG C1  H13  SING N N 4  
IHG C2  C3   SING N N 5  
IHG C2  NE   SING N N 6  
IHG C2  H21  SING N N 7  
IHG C3  H31  SING N N 8  
IHG C3  H32  SING N N 9  
IHG C3  H33  SING N N 10 
IHG NE  CZ   SING N N 11 
IHG NE  HE1  SING N N 12 
IHG CZ  NH1  SING N N 13 
IHG CZ  NH2  DOUB N N 14 
IHG NH1 OH   SING N N 15 
IHG NH1 HH11 SING N N 16 
IHG NH2 HH21 SING N N 17 
IHG OH  HH1  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 
IHG SMILES           ACDLabs              10.04 [N@H]=C(NC(C)C)NO                                                
IHG InChI            InChI                1.02b InChI=1/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)/f/h5-7H 
IHG InChIKey         InChI                1.02b OITVEDMMUMUWTL-MIRZEVRUCE                                        
IHG SMILES_CANONICAL CACTVS               3.341 CC(C)NC(=N)NO                                                    
IHG SMILES           CACTVS               3.341 CC(C)NC(=N)NO                                                    
IHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)NC(=N)NO                                                    
IHG SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)NC(=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 
IHG "SYSTEMATIC NAME" ACDLabs              10.04 1-hydroxy-3-(1-methylethyl)guanidine 
IHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-hydroxy-1-propan-2-yl-guanidine    
# 
