data_OAR
# 
_chem_comp.id                                    OAR 
_chem_comp.name                                  N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H16 N4 O" 
_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                        160.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OAR 
_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        1A2C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
OAR OH1  OH1  O 0 1 N N N 15.761 -11.052 17.937 -0.054 0.260  4.972  OH1  OAR 1  
OAR N1   N1   N 0 1 N N N 15.461 -11.891 20.571 1.308  -0.660 2.650  N1   OAR 2  
OAR N2   N2   N 0 1 N N N 11.498 -12.160 23.680 0.442  0.182  -2.370 N2   OAR 3  
OAR N3   N3   N 0 1 N N N 10.157 -12.834 25.468 -1.261 -0.363 -3.846 N3   OAR 4  
OAR N4   N4   N 0 1 N N N 10.367 -10.548 25.008 0.805  0.217  -4.723 N4   OAR 5  
OAR C1   C1   C 0 1 N N S 14.254 -11.607 19.907 0.158  0.249  2.564  C1   OAR 6  
OAR C2   C2   C 0 1 N N N 13.209 -10.809 20.739 -0.606 -0.015 1.266  C2   OAR 7  
OAR C3   C3   C 0 1 N N N 13.174 -11.783 21.908 0.320  0.220  0.071  C3   OAR 8  
OAR C4   C4   C 0 1 N N N 12.218 -11.100 22.929 -0.444 -0.043 -1.226 C4   OAR 9  
OAR C5   C5   C 0 1 N N N 10.674 -11.833 24.720 -0.027 0.005  -3.650 C5   OAR 10 
OAR C6   C6   C 0 1 N N N 14.551 -10.698 18.713 -0.768 0.013  3.759  C6   OAR 11 
OAR HO1  HO1  H 0 1 N N N 15.945 -10.487 17.195 -0.672 0.100  5.698  HO1  OAR 12 
OAR HN11 1HN1 H 0 0 N N N 16.146 -12.414 20.025 0.936  -1.599 2.636  HN11 OAR 13 
OAR HN12 2HN1 H 0 0 N N N 15.272 -12.372 21.450 1.833  -0.544 1.796  HN12 OAR 14 
OAR HN2  HN2  H 0 1 N N N 12.183 -12.836 24.015 1.361  0.456  -2.224 HN2  OAR 15 
OAR HN3  HN3  H 0 1 N N N 9.308  -12.873 24.903 -1.593 -0.488 -4.749 HN3  OAR 16 
OAR HN41 1HN4 H 0 0 N N N 9.752  -10.303 25.784 0.474  0.092  -5.626 HN41 OAR 17 
OAR HN42 2HN4 H 0 0 N N N 9.988  -10.120 24.163 1.724  0.491  -4.578 HN42 OAR 18 
OAR H1   H1   H 0 1 N N N 13.832 -12.608 19.656 0.509  1.281  2.575  H1   OAR 19 
OAR H21  1H2  H 0 1 N N N 13.433 -9.740  20.963 -0.958 -1.046 1.255  H21  OAR 20 
OAR H22  2H2  H 0 1 N N N 12.240 -10.556 20.247 -1.459 0.660  1.203  H22  OAR 21 
OAR H31  1H3  H 0 1 N N N 12.884 -12.823 21.631 0.671  1.252  0.082  H31  OAR 22 
OAR H32  2H3  H 0 1 N N N 14.176 -12.044 22.319 1.173  -0.454 0.135  H32  OAR 23 
OAR H41  1H4  H 0 1 N N N 11.525 -10.371 22.446 -0.796 -1.075 -1.237 H41  OAR 24 
OAR H42  2H4  H 0 1 N N N 12.748 -10.384 23.600 -1.297 0.631  -1.290 H42  OAR 25 
OAR H61  1H6  H 0 1 N N N 14.605 -9.634  19.044 -1.621 0.688  3.696  H61  OAR 26 
OAR H62  2H6  H 0 1 N N N 13.664 -10.647 18.039 -1.120 -1.018 3.748  H62  OAR 27 
# 
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 
OAR OH1 C6   SING N N 1  
OAR OH1 HO1  SING N N 2  
OAR N1  C1   SING N N 3  
OAR N1  HN11 SING N N 4  
OAR N1  HN12 SING N N 5  
OAR N2  C4   SING N N 6  
OAR N2  C5   SING N N 7  
OAR N2  HN2  SING N N 8  
OAR N3  C5   DOUB N N 9  
OAR N3  HN3  SING N N 10 
OAR N4  C5   SING N N 11 
OAR N4  HN41 SING N N 12 
OAR N4  HN42 SING N N 13 
OAR C1  C2   SING N N 14 
OAR C1  C6   SING N N 15 
OAR C1  H1   SING N N 16 
OAR C2  C3   SING N N 17 
OAR C2  H21  SING N N 18 
OAR C2  H22  SING N N 19 
OAR C3  C4   SING N N 20 
OAR C3  H31  SING N N 21 
OAR C3  H32  SING N N 22 
OAR C4  H41  SING N N 23 
OAR C4  H42  SING N N 24 
OAR C6  H61  SING N N 25 
OAR C6  H62  SING N N 26 
# 
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 
OAR SMILES           ACDLabs              10.04 [N@H]=C(NCCCC(N)CO)N                                                                        
OAR InChI            InChI                1.02b InChI=1/C6H16N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,11H,1-4,7H2,(H4,8,9,10)/t5-/m0/s1/f/h8,10H,9H2 
OAR InChIKey         InChI                1.02b UFAABHKZLQFLSG-RSBILQSTDL                                                                   
OAR SMILES_CANONICAL CACTVS               3.341 N[C@H](CO)CCCNC(N)=N                                                                        
OAR SMILES           CACTVS               3.341 N[CH](CO)CCCNC(N)=N                                                                         
OAR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](CO)N)CNC(=N)N                                                                     
OAR SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(CO)N)CNC(=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 
OAR "SYSTEMATIC NAME" ACDLabs              10.04 1-[(4S)-4-amino-5-hydroxypentyl]guanidine  
OAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(4S)-4-amino-5-hydroxy-pentyl]guanidine 
# 
