data_PG3
# 
_chem_comp.id                                    PG3 
_chem_comp.name                                  GUANIDINE-3-PROPANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H12 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-01-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        118.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PG3 
_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        ? 
_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 
PG3 OA   OA   O 0 1 N N N 35.598 27.161 10.589 3.941  -0.282 0.000  OA   PG3 1  
PG3 CB   CB   C 0 1 N N N 34.861 26.433 11.538 2.734  0.484  0.000  CB   PG3 2  
PG3 CG   CG   C 0 1 N N N 33.434 26.971 11.485 1.531  -0.462 0.000  CG   PG3 3  
PG3 CD   CD   C 0 1 N N N 33.396 28.327 12.217 0.239  0.357  0.000  CD   PG3 4  
PG3 NE   NE   N 0 1 N N N 32.031 28.593 12.699 -0.913 -0.548 0.000  NE   PG3 5  
PG3 CZ   CZ   C 0 1 N N N 31.656 28.071 13.873 -2.189 -0.036 0.000  CZ   PG3 6  
PG3 NH1  NH1  N 1 1 N N N 32.168 26.914 14.311 -2.379 1.289  0.000  NH1  PG3 7  
PG3 NH2  NH2  N 0 1 N N N 30.836 28.718 14.705 -3.242 -0.863 0.000  NH2  PG3 8  
PG3 HA   HA   H 0 1 N N N 35.518 28.097 10.790 4.673  0.351  0.000  HA   PG3 9  
PG3 HB1  1HB  H 0 1 N N N 35.284 26.544 12.534 2.702  1.112  0.890  HB1  PG3 10 
PG3 HB2  2HB  H 0 1 N N N 34.862 25.376 11.264 2.702  1.112  -0.890 HB2  PG3 11 
PG3 HG1  1HG  H 0 1 N N N 32.776 26.239 11.951 1.563  -1.090 0.890  HG1  PG3 12 
PG3 HG2  2HG  H 0 1 N N N 33.111 27.106 10.451 1.563  -1.090 -0.890 HG2  PG3 13 
PG3 HD1  1HD  H 0 1 N N N 33.716 29.113 11.543 0.207  0.986  -0.890 HD1  PG3 14 
PG3 HD2  2HD  H 0 1 N N N 34.078 28.314 13.061 0.207  0.986  0.890  HD2  PG3 15 
PG3 HE   HE   H 0 1 N N N 31.590 29.446 12.389 -0.776 -1.508 0.000  HE   PG3 16 
PG3 HH11 1HH1 H 0 0 N N N 31.953 26.587 15.239 -1.617 1.889  0.000  HH11 PG3 17 
PG3 HH12 2HH1 H 0 0 N N N 32.801 26.398 13.721 -3.280 1.650  -0.004 HH12 PG3 18 
PG3 HH21 1HH2 H 0 0 N N N 30.442 29.605 14.425 -4.143 -0.503 0.000  HH21 PG3 19 
PG3 HH22 2HH2 H 0 0 N N N 30.609 28.318 15.603 -3.105 -1.824 0.000  HH22 PG3 20 
# 
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 
PG3 OA  CB   SING N N 1  
PG3 OA  HA   SING N N 2  
PG3 CB  CG   SING N N 3  
PG3 CB  HB1  SING N N 4  
PG3 CB  HB2  SING N N 5  
PG3 CG  CD   SING N N 6  
PG3 CG  HG1  SING N N 7  
PG3 CG  HG2  SING N N 8  
PG3 CD  NE   SING N N 9  
PG3 CD  HD1  SING N N 10 
PG3 CD  HD2  SING N N 11 
PG3 NE  CZ   SING N N 12 
PG3 NE  HE   SING N N 13 
PG3 CZ  NH1  DOUB N N 14 
PG3 CZ  NH2  SING N N 15 
PG3 NH1 HH11 SING N N 16 
PG3 NH1 HH12 SING N N 17 
PG3 NH2 HH21 SING N N 18 
PG3 NH2 HH22 SING N N 19 
# 
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 
PG3 SMILES           ACDLabs              10.04 "OCCCNC(=[NH2+])\N"                                           
PG3 SMILES_CANONICAL CACTVS               3.341 "NC(=[NH2+])NCCCO"                                            
PG3 SMILES           CACTVS               3.341 "NC(=[NH2+])NCCCO"                                            
PG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CNC(=[NH2+])N)CO"                                          
PG3 SMILES           "OpenEye OEToolkits" 1.5.0 "C(CNC(=[NH2+])N)CO"                                          
PG3 InChI            InChI                1.03  "InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1" 
PG3 InChIKey         InChI                1.03  JDXXTKLHHZMVIO-UHFFFAOYSA-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 
PG3 "SYSTEMATIC NAME" ACDLabs              10.04 "amino[(3-hydroxypropyl)amino]methaniminium"       
PG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-(3-hydroxypropylamino)methylidene]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PG3 "Create component"  2004-01-22 RCSB 
PG3 "Modify descriptor" 2011-06-04 RCSB 
# 
