data_HRG
# 
_chem_comp.id                                    HRG 
_chem_comp.name                                  L-HOMOARGININE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-16 
_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                        188.228 
_chem_comp.one_letter_code                       R 
_chem_comp.three_letter_code                     HRG 
_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        1DM7 
_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 
HRG N      N      N 0 1 N N N -2.019 6.383  63.091 2.823  1.769  -0.298 N      HRG 1  
HRG CA     CA     C 0 1 N N S -2.626 5.919  64.182 2.800  0.458  0.365  CA     HRG 2  
HRG CB     CB     C 0 1 N N N -1.978 6.506  65.434 1.607  -0.351 -0.147 CB     HRG 3  
HRG CG     CG     C 0 1 N N N 0.535  6.537  65.491 -0.887 -0.473 -0.240 CG     HRG 4  
HRG "CG'"  "CG'"  C 0 1 N N N -0.714 5.759  65.806 0.307  0.337  0.272  "CG'"  HRG 5  
HRG CD     CD     C 0 1 N N N 0.995  7.671  66.399 -2.187 0.216  0.179  CD     HRG 6  
HRG NE     NE     N 0 1 N N N 0.323  8.807  66.114 -3.330 -0.560 -0.310 NE     HRG 7  
HRG CZ     CZ     C 0 1 N N N 0.194  9.876  66.918 -4.611 -0.133 -0.054 CZ     HRG 8  
HRG NH1    NH1    N 0 1 N N N 0.752  9.909  68.130 -5.628 -0.822 -0.490 NH1    HRG 9  
HRG NH2    NH2    N 0 1 N N N -0.499 10.920 66.490 -4.820 1.022  0.663  NH2    HRG 10 
HRG C      C      C 0 1 N N N -4.136 6.250  64.137 4.077  -0.281 0.059  C      HRG 11 
HRG O      O      O 0 1 N N N -4.878 5.882  65.082 4.747  0.038  -0.894 O      HRG 12 
HRG OXT    OXT    O 0 1 N Y N -4.572 6.875  63.160 4.470  -1.295 0.846  OXT    HRG 13 
HRG HN1A   1HN    H 0 0 N N N -2.451 5.990  62.254 3.677  2.224  -0.011 HN1A   HRG 14 
HRG HN2    2HN    H 0 1 N N N -1.013 6.215  63.113 2.907  1.592  -1.288 HN2    HRG 15 
HRG HA     HA     H 0 1 N N N -2.513 4.810  64.215 2.710  0.598  1.442  HA     HRG 16 
HRG HB1    1HB    H 0 1 N N N -1.788 7.598  65.321 1.651  -0.415 -1.234 HB1    HRG 17 
HRG HB2    2HB    H 0 1 N N N -2.696 6.542  66.286 1.640  -1.355 0.277  HB2    HRG 18 
HRG HG1    1HG    H 0 1 N N N 1.377  5.814  65.382 -0.843 -0.536 -1.327 HG1    HRG 19 
HRG HG2    2HG    H 0 1 N N N 0.444  6.936  64.454 -0.853 -1.476 0.185  HG2    HRG 20 
HRG "HG'1" "1HG'" H 0 0 N N N -0.732 5.449  66.877 0.263  0.401  1.359  "HG'1" HRG 21 
HRG "HG'2" "2HG'" H 0 0 N N N -0.689 4.752  65.327 0.273  1.341  -0.152 "HG'2" HRG 22 
HRG HD1    1HD    H 0 1 N N N 0.911  7.399  67.477 -2.231 0.279  1.267  HD1    HRG 23 
HRG HD2    2HD    H 0 1 N N N 2.099  7.819  66.350 -2.220 1.219  -0.245 HD2    HRG 24 
HRG HNE    HNE    H 0 1 N N N -0.623 8.524  65.859 -3.182 -1.374 -0.816 HNE    HRG 25 
HRG HN1    HN1    H 0 1 N N N 0.987  9.552  67.203 -6.532 -0.521 -0.308 HN1    HRG 26 
HRG HN21   1HN2   H 0 0 N N N -0.596 11.731 67.100 -5.724 1.323  0.844  HN21   HRG 27 
HRG HN22   2HN2   H 0 0 N N N -0.114 11.225 65.596 -4.064 1.535  0.987  HN22   HRG 28 
HRG HXT    HXT    H 0 1 N Y N -5.499 7.078  63.132 5.290  -1.769 0.650  HXT    HRG 29 
# 
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 
HRG N     CA     SING N N 1  
HRG N     HN1A   SING N N 2  
HRG N     HN2    SING N N 3  
HRG CA    CB     SING N N 4  
HRG CA    C      SING N N 5  
HRG CA    HA     SING N N 6  
HRG CB    "CG'"  SING N N 7  
HRG CB    HB1    SING N N 8  
HRG CB    HB2    SING N N 9  
HRG CG    "CG'"  SING N N 10 
HRG CG    CD     SING N N 11 
HRG CG    HG1    SING N N 12 
HRG CG    HG2    SING N N 13 
HRG "CG'" "HG'1" SING N N 14 
HRG "CG'" "HG'2" SING N N 15 
HRG CD    NE     SING N N 16 
HRG CD    HD1    SING N N 17 
HRG CD    HD2    SING N N 18 
HRG NE    CZ     SING N N 19 
HRG NE    HNE    SING N N 20 
HRG CZ    NH1    DOUB N N 21 
HRG CZ    NH2    SING N N 22 
HRG NH1   HN1    SING N N 23 
HRG NH2   HN21   SING N N 24 
HRG NH2   HN22   SING N N 25 
HRG C     O      DOUB N N 26 
HRG C     OXT    SING N N 27 
HRG OXT   HXT    SING N N 28 
# 
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 
HRG SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCCNC(=[N@H])N"                                                                                           
HRG InChI            InChI                1.02b "InChI=1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1/f/h9,11-12H,10H2/b9-7-" 
HRG InChIKey         InChI                1.02b QUOGESRFPZDMMT-DZBSBFONDI                                                                                             
HRG SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCCNC(N)=N)C(O)=O"                                                                                          
HRG SMILES           CACTVS               3.341 "N[CH](CCCCNC(N)=N)C(O)=O"                                                                                            
HRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCNC(=N)N)C[C@@H](C(=O)O)N"                                                                                        
HRG SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCNC(=N)N)CC(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 
HRG "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-carbamimidoyl-L-lysine                    
HRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-carbamimidamido-hexanoic acid" 
# 
