data_3AR
# 
_chem_comp.id                                    3AR 
_chem_comp.name                                  N-OMEGA-PROPYL-L-ARGININE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H21 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2002-09-19 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        217.289 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     3AR 
_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        1MMV 
_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 
3AR N    N    N 0 1 N N N 9.484  -1.174 26.202 -3.757 1.807  0.391  N    3AR 1  
3AR CA   CA   C 0 1 N N S 9.066  -1.530 24.844 -3.730 0.547  -0.363 CA   3AR 2  
3AR C    C    C 0 1 N N N 8.915  -3.040 24.704 -5.003 -0.219 -0.107 C    3AR 3  
3AR O    O    O 0 1 N N N 9.286  -3.817 25.589 -5.671 0.030  0.868  O    3AR 4  
3AR CB   CB   C 0 1 N N N 10.113 -0.980 23.836 -2.532 -0.291 0.087  CB   3AR 5  
3AR CG   CG   C 0 1 N N N 10.105 0.564  23.644 -1.235 0.431  -0.286 CG   3AR 6  
3AR CD   CD   C 0 1 N N N 11.238 1.292  24.388 -0.037 -0.407 0.164  CD   3AR 7  
3AR NE   NE   N 0 1 N N N 12.471 0.445  24.412 1.204  0.285  -0.193 NE   3AR 8  
3AR CZ   CZ   C 0 1 N N N 13.570 0.645  23.683 2.419  -0.281 0.113  CZ   3AR 9  
3AR NH1  NH1  N 0 1 N N N 13.718 1.644  22.828 3.584  0.368  -0.222 NH1  3AR 10 
3AR NH2  NH2  N 1 1 N N N 14.542 -0.209 23.846 2.467  -1.433 0.721  NH2  3AR 11 
3AR C1   C1   C 0 1 N N N 14.499 1.422  21.588 4.878  -0.235 0.104  C1   3AR 12 
3AR C2   C2   C 0 1 N N N 14.168 2.530  20.560 6.004  0.684  -0.374 C2   3AR 13 
3AR C3   C3   C 0 1 N N N 12.788 2.274  19.935 7.356  0.055  -0.033 C3   3AR 14 
3AR OXT  OXT  O 0 1 N Y N 8.406  -3.446 23.646 -5.394 -1.176 -0.963 OXT  3AR 15 
3AR H    H    H 0 1 N N N 9.070  -0.301 26.460 -3.837 1.560  1.366  H    3AR 16 
3AR H2   HN2  H 0 1 N Y N 10.480 -1.093 26.234 -2.850 2.235  0.274  H2   3AR 17 
3AR HA   HA   H 0 1 N N N 8.085  -1.081 24.631 -3.644 0.762  -1.428 HA   3AR 18 
3AR HB2  1HB  H 0 1 N N N 9.855  -1.413 22.858 -2.561 -1.262 -0.407 HB2  3AR 19 
3AR HB3  2HB  H 0 1 N N N 11.110 -1.263 24.205 -2.571 -0.431 1.167  HB3  3AR 20 
3AR HG2  1HG  H 0 1 N N N 9.157  0.935  24.061 -1.206 1.403  0.208  HG2  3AR 21 
3AR HG3  2HG  H 0 1 N N N 10.214 0.774  22.570 -1.196 0.572  -1.366 HG3  3AR 22 
3AR HD2  1HD  H 0 1 N N N 10.919 1.490  25.422 -0.067 -1.378 -0.330 HD2  3AR 23 
3AR HD3  2HD  H 0 1 N N N 11.459 2.238  23.873 -0.077 -0.547 1.244  HD3  3AR 24 
3AR HE   HE   H 0 1 N N N 12.471 -0.341 25.030 1.169  1.142  -0.646 HE   3AR 25 
3AR HH1  1HH1 H 0 1 N N N 13.308 2.537  23.016 3.548  1.225  -0.675 HH1  3AR 26 
3AR HH21 1HH2 H 0 0 N N N 15.415 -0.167 23.360 1.645  -1.891 0.958  HH21 3AR 27 
3AR HH22 2HH2 H 0 0 N N N 14.305 -0.911 24.518 3.324  -1.832 0.937  HH22 3AR 28 
3AR H11  1H1  H 0 1 N N N 14.239 0.441  21.164 4.964  -1.202 -0.391 H11  3AR 29 
3AR H12  2H1  H 0 1 N N N 15.573 1.450  21.823 4.954  -0.371 1.183  H12  3AR 30 
3AR H21  1H2  H 0 1 N N N 14.930 2.525  19.767 5.919  1.652  0.122  H21  3AR 31 
3AR H22  2H2  H 0 1 N N N 14.161 3.506  21.068 5.929  0.821  -1.452 H22  3AR 32 
3AR H31  1H3  H 0 1 N N N 12.809 1.327  19.375 7.432  -0.082 1.046  H31  3AR 33 
3AR H32  2H3  H 0 1 N N N 12.536 3.099  19.252 7.442  -0.912 -0.528 H32  3AR 34 
3AR H33  3H3  H 0 1 N N N 12.030 2.213  20.730 8.158  0.710  -0.373 H33  3AR 35 
3AR HXT  HXT  H 0 1 N Y N 8.365  -4.395 23.658 -6.210 -1.667 -0.799 HXT  3AR 36 
# 
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 
3AR N   CA   SING N N 1  
3AR N   H    SING N N 2  
3AR N   H2   SING N N 3  
3AR CA  C    SING N N 4  
3AR CA  CB   SING N N 5  
3AR CA  HA   SING N N 6  
3AR C   O    DOUB N N 7  
3AR C   OXT  SING N N 8  
3AR CB  CG   SING N N 9  
3AR CB  HB2  SING N N 10 
3AR CB  HB3  SING N N 11 
3AR CG  CD   SING N N 12 
3AR CG  HG2  SING N N 13 
3AR CG  HG3  SING N N 14 
3AR CD  NE   SING N N 15 
3AR CD  HD2  SING N N 16 
3AR CD  HD3  SING N N 17 
3AR NE  CZ   SING N N 18 
3AR NE  HE   SING N N 19 
3AR CZ  NH1  SING N N 20 
3AR CZ  NH2  DOUB N N 21 
3AR NH1 C1   SING N N 22 
3AR NH1 HH1  SING N N 23 
3AR NH2 HH21 SING N N 24 
3AR NH2 HH22 SING N N 25 
3AR C1  C2   SING N N 26 
3AR C1  H11  SING N N 27 
3AR C1  H12  SING N N 28 
3AR C2  C3   SING N N 29 
3AR C2  H21  SING N N 30 
3AR C2  H22  SING N N 31 
3AR C3  H31  SING N N 32 
3AR C3  H32  SING N N 33 
3AR C3  H33  SING N N 34 
3AR OXT HXT  SING N N 35 
# 
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 
3AR SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCN\C(=[NH2+])NCCC"                                                                                                            
3AR InChI            InChI                1.02b "InChI=1/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1/fC9H21N4O2/h12-14H,11H2/q+1" 
3AR InChIKey         InChI                1.02b AOMXURITGZJPKB-IEKQVBKVDU                                                                                                                  
3AR SMILES_CANONICAL CACTVS               3.341 "CCCNC(=[NH2+])NCCC[C@H](N)C(O)=O"                                                                                                         
3AR SMILES           CACTVS               3.341 "CCCNC(=[NH2+])NCCC[CH](N)C(O)=O"                                                                                                          
3AR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCNC(=[NH2+])NCCC[C@@H](C(=O)O)N"                                                                                                        
3AR SMILES           "OpenEye OEToolkits" 1.5.0 "CCCNC(=[NH2+])NCCCC(C(=O)O)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 
3AR "SYSTEMATIC NAME" ACDLabs              10.04 "{[(4S)-4-amino-4-carboxybutyl]amino}(propylamino)methaniminium"                
3AR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]-propylamino-methylidene]azanium" 
# 
