data_NRG
# 
_chem_comp.id                                    NRG 
_chem_comp.name                                  N-OMEGA-NITRO-L-ARGININE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         NNA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-28 
_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                        219.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NRG 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1ED5 
_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 
NRG N    N    N 0  1 N N N 8.158  15.481 35.406 3.703  1.798  -0.203 N    NRG 1  
NRG CA   CA   C 0  1 N N S 8.698  16.035 34.146 3.629  0.461  0.401  CA   NRG 2  
NRG CB   CB   C 0  1 N N N 8.654  14.935 33.044 2.390  -0.268 -0.124 CB   NRG 3  
NRG CG   CG   C 0  1 N N N 9.388  13.647 33.460 1.131  0.461  0.351  CG   NRG 4  
NRG CD   CD   C 0  1 N N N 8.913  12.463 32.589 -0.108 -0.267 -0.174 CD   NRG 5  
NRG NE   NE   N 0  1 N N N 7.447  12.398 32.434 -1.314 0.430  0.280  NE   NRG 6  
NRG CZ   CZ   C 0  1 N N N 6.817  11.803 31.443 -2.556 -0.044 -0.070 CZ   NRG 7  
NRG NH1  NH1  N 0  1 N N N 7.524  11.243 30.441 -3.687 0.611  0.357  NH1  NRG 8  
NRG NH2  NH2  N 0  1 N N N 5.488  11.757 31.472 -2.661 -1.114 -0.806 NH2  NRG 9  
NRG C    C    C 0  1 N N N 7.911  17.260 33.691 4.863  -0.324 0.038  C    NRG 10 
NRG OA1  OA1  O 0  1 N N N 8.273  17.817 32.644 5.221  -1.390 0.771  OA1  NRG 11 
NRG OA2  OA2  O 0  1 N N N 6.949  17.629 34.390 5.532  0.007  -0.913 OA2  NRG 12 
NRG N1   N1   N 1  1 N N N 6.999  10.706 29.201 -4.951 0.060  0.109  N1   NRG 13 
NRG O2   O2   O -1 1 N N N 7.771  10.400 28.319 -5.094 -1.150 0.086  O2   NRG 14 
NRG O3   O3   O 0  1 N N N 5.783  10.642 29.001 -5.907 0.790  -0.083 O3   NRG 15 
NRG HN1  1HN  H 0  1 N N N 8.036  14.493 35.311 4.582  2.199  0.088  HN1  NRG 16 
NRG HN2  2HN  H 0  1 N N N 8.796  15.668 36.153 3.762  1.662  -1.201 HN2  NRG 17 
NRG HCA  HCA  H 0  1 N N N 9.737  16.352 34.321 3.563  0.554  1.485  HCA  NRG 18 
NRG HCB1 1HCB H 0  0 N N N 7.601  14.686 32.844 2.411  -0.283 -1.213 HCB1 NRG 19 
NRG HCB2 2HCB H 0  0 N N N 9.160  15.335 32.153 2.382  -1.290 0.254  HCB2 NRG 20 
NRG HCG1 1HCG H 0  0 N N N 10.471 13.786 33.325 1.109  0.477  1.440  HCG1 NRG 21 
NRG HCG2 2HCG H 0  0 N N N 9.167  13.430 34.516 1.138  1.483  -0.027 HCG2 NRG 22 
NRG HCD1 1HCD H 0  0 N N N 9.359  12.572 31.589 -0.087 -0.283 -1.263 HCD1 NRG 23 
NRG HCD2 2HCD H 0  0 N N N 9.229  11.539 33.095 -0.116 -1.290 0.204  HCD2 NRG 24 
NRG HNE  HNE  H 0  1 N N N 6.889  12.840 33.136 -1.236 1.227  0.828  HNE  NRG 25 
NRG HNH1 HNH1 H 0  0 N N N 8.515  11.193 30.566 -3.610 1.455  0.829  HNH1 NRG 26 
NRG HNH2 HNH2 H 0  0 N N N 5.139  12.215 32.289 -3.530 -1.395 -1.133 HNH2 NRG 27 
NRG HOA2 HOA2 H 0  0 N N N 6.546  18.394 33.996 ?      ?      ?      HOA2 NRG 28 
# 
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 
NRG N   CA   SING N N 1  
NRG N   HN1  SING N N 2  
NRG N   HN2  SING N N 3  
NRG CA  CB   SING N N 4  
NRG CA  C    SING N N 5  
NRG CA  HCA  SING N N 6  
NRG CB  CG   SING N N 7  
NRG CB  HCB1 SING N N 8  
NRG CB  HCB2 SING N N 9  
NRG CG  CD   SING N N 10 
NRG CG  HCG1 SING N N 11 
NRG CG  HCG2 SING N N 12 
NRG CD  NE   SING N N 13 
NRG CD  HCD1 SING N N 14 
NRG CD  HCD2 SING N N 15 
NRG NE  CZ   SING N N 16 
NRG NE  HNE  SING N N 17 
NRG CZ  NH1  SING N N 18 
NRG CZ  NH2  DOUB N E 19 
NRG NH1 N1   SING N N 20 
NRG NH1 HNH1 SING N N 21 
NRG NH2 HNH2 SING N N 22 
NRG C   OA1  DOUB N N 23 
NRG C   OA2  SING N N 24 
NRG OA2 HOA2 SING N N 25 
NRG N1  O2   SING N N 26 
NRG N1  O3   DOUB N N 27 
# 
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 
NRG SMILES           ACDLabs              10.04 [O-][N+](=O)NC(=[N@H])NCCCC(C(=O)O)N                                                                                
NRG InChI            InChI                1.02b InChI=1/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1/f/h8-10,12H/b8-6+ 
NRG InChIKey         InChI                1.02b MRAUNPAHJZDYCK-FNJVUTPXDC                                                                                           
NRG SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O                                                                               
NRG SMILES           CACTVS               3.341 N[CH](CCCNC(=N)N[N+]([O-])=O)C(O)=O                                                                                 
NRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\NCCC[C@@H](C(=O)O)N)/N[N+](=O)[O-]                                                                         
NRG SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(NCCCC(C(=O)O)N)N[N+](=O)[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 
NRG "SYSTEMATIC NAME" ACDLabs              10.04 N~5~-(N-nitrocarbamimidoyl)-L-ornithine                      
NRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[(N-nitrocarbamimidoyl)amino]pentanoic acid" 
# 
