data_DP1
# 
_chem_comp.id                                    DP1 
_chem_comp.name                                  "L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H22 N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-02 
_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                        318.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DP1 
_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        1P6H 
_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 
DP1 NH2    NH2    N 0  1 N N N 14.631 -0.308 23.614 -4.680 1.363  0.225  NH2    DP1 1  
DP1 CZ     CZ     C 0  1 N N N 13.692 0.509  23.255 -4.737 0.099  -0.091 CZ     DP1 2  
DP1 NH1    NH1    N 0  1 N N N 13.850 1.354  22.314 -5.940 -0.468 -0.440 NH1    DP1 3  
DP1 NO     NO     N 1  1 N N N 14.801 1.320  21.323 -7.079 0.335  -0.579 NO     DP1 4  
DP1 O2     O2     O -1 1 N N N 14.643 1.989  20.315 -6.972 1.481  -0.978 O2     DP1 5  
DP1 O3     O3     O 0  1 N N N 15.804 0.649  21.451 -8.177 -0.112 -0.300 O3     DP1 6  
DP1 NE     NE     N 0  1 N N N 12.545 0.446  23.907 -3.595 -0.665 -0.077 NE     DP1 7  
DP1 CD     CD     C 0  1 N N N 11.360 1.312  23.638 -2.313 -0.061 0.294  CD     DP1 8  
DP1 CG     CG     C 0  1 N N N 10.290 0.478  22.913 -1.211 -1.120 0.230  CG     DP1 9  
DP1 CB     CB     C 0  1 N N N 9.988  -0.831 23.656 0.127  -0.489 0.617  CB     DP1 10 
DP1 CA     CA     C 0  1 N N S 9.250  -0.590 24.981 1.229  -1.549 0.553  CA     DP1 11 
DP1 N      N      N 0  1 N N N 9.635  -1.648 25.920 0.977  -2.579 1.569  N      DP1 12 
DP1 C      C      C 0  1 N N N 7.731  -0.545 24.759 2.564  -0.902 0.815  C      DP1 13 
DP1 O      O      O 0  1 N N N 7.046  -1.570 24.799 3.072  -0.981 1.913  O      DP1 14 
DP1 "N'"   "N'"   N 0  1 N N N 7.205  0.650  24.517 3.195  -0.235 -0.172 "N'"   DP1 15 
DP1 "CA'"  "CA'"  C 0  1 N N S 5.765  0.834  24.285 4.493  0.394  0.082  "CA'"  DP1 16 
DP1 "C'"   "C'"   C 0  1 N N N 5.457  1.062  22.773 4.281  1.764  0.675  "C'"   DP1 17 
DP1 "O'"   "O'"   O 0  1 N N N 5.090  0.126  22.033 3.155  2.173  0.866  "O'"   DP1 18 
DP1 "N1'"  "N1'"  N 0  1 N N N 5.619  2.308  22.305 5.341  2.532  0.993  "N1'"  DP1 19 
DP1 "CB'"  "CB'"  C 0  1 N N N 5.300  1.987  25.207 5.264  0.522  -1.233 "CB'"  DP1 20 
DP1 C1     C1     C 0  1 N N N 5.334  1.559  26.701 5.589  -0.872 -1.772 C1     DP1 21 
DP1 N1     N1     N 0  1 N N N 4.280  2.249  27.464 6.330  -0.749 -3.035 N1     DP1 22 
DP1 HH2    HH2    H 0  1 N N N 14.443 -1.270 23.331 -5.496 1.879  0.309  HH2    DP1 23 
DP1 HH1    HH1    H 0  1 N N N 13.944 2.264  22.765 -6.000 -1.425 -0.589 HH1    DP1 24 
DP1 HNE    HNE    H 0  1 N N N 12.764 0.547  24.897 -3.637 -1.605 -0.313 HNE    DP1 25 
DP1 HD1    1HD    H 0  1 N N N 10.968 1.796  24.562 -2.378 0.335  1.308  HD1    DP1 26 
DP1 HD2    2HD    H 0  1 N N N 11.628 2.238  23.079 -2.079 0.749  -0.397 HD2    DP1 27 
DP1 HG1    1HG    H 0  1 N N N 9.361  1.070  22.740 -1.146 -1.516 -0.784 HG1    DP1 28 
DP1 HG2    2HG    H 0  1 N N N 10.574 0.286  21.852 -1.445 -1.930 0.921  HG2    DP1 29 
DP1 HB1    1HB    H 0  1 N N N 9.427  -1.543 23.006 0.062  -0.093 1.631  HB1    DP1 30 
DP1 HB2    2HB    H 0  1 N N N 10.916 -1.428 23.814 0.361  0.321  -0.074 HB2    DP1 31 
DP1 HA     HA     H 0  1 N N N 9.536  0.399  25.408 1.235  -2.007 -0.436 HA     DP1 32 
DP1 HN1    1HN    H 0  1 N N N 9.144  -1.487 26.800 0.980  -2.112 2.463  HN1    DP1 33 
DP1 HN2    2HN    H 0  1 N N N 10.645 -1.718 26.040 0.036  -2.911 1.418  HN2    DP1 34 
DP1 "HN'"  "HN'"  H 0  1 N N N 7.889  1.406  24.509 2.789  -0.171 -1.051 "HN'"  DP1 35 
DP1 "HA'"  "HA'"  H 0  1 N N N 5.187  -0.084 24.543 5.064  -0.219 0.779  "HA'"  DP1 36 
DP1 "H1'1" "1H1'" H 0  0 N N N 5.918  3.072  22.909 6.241  2.205  0.840  "H1'1" DP1 37 
DP1 "H1'2" "2H1'" H 0  0 N N N 5.417  2.457  21.316 5.204  3.414  1.374  "H1'2" DP1 38 
DP1 "HB'1" "1HB'" H 0  0 N N N 5.891  2.915  25.032 6.191  1.070  -1.059 "HB'1" DP1 39 
DP1 "HB'2" "2HB'" H 0  0 N N N 4.294  2.367  24.912 4.656  1.060  -1.960 "HB'2" DP1 40 
DP1 H11    1H1    H 0  1 N N N 5.269  0.451  26.815 4.663  -1.419 -1.946 H11    DP1 41 
DP1 H12    2H1    H 0  1 N N N 6.341  1.715  27.153 6.198  -1.410 -1.045 H12    DP1 42 
DP1 HN11   1HN1   H 0  0 N N N 4.302  1.968  28.444 7.220  -0.332 -2.809 HN11   DP1 43 
DP1 HN12   2HN1   H 0  0 N N N 3.358  2.105  27.050 6.521  -1.688 -3.351 HN12   DP1 44 
# 
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 
DP1 NH2   CZ     DOUB N N 1  
DP1 NH2   HH2    SING N N 2  
DP1 CZ    NH1    SING N N 3  
DP1 CZ    NE     SING N N 4  
DP1 NH1   NO     SING N N 5  
DP1 NH1   HH1    SING N N 6  
DP1 NO    O2     SING N N 7  
DP1 NO    O3     DOUB N N 8  
DP1 NE    CD     SING N N 9  
DP1 NE    HNE    SING N N 10 
DP1 CD    CG     SING N N 11 
DP1 CD    HD1    SING N N 12 
DP1 CD    HD2    SING N N 13 
DP1 CG    CB     SING N N 14 
DP1 CG    HG1    SING N N 15 
DP1 CG    HG2    SING N N 16 
DP1 CB    CA     SING N N 17 
DP1 CB    HB1    SING N N 18 
DP1 CB    HB2    SING N N 19 
DP1 CA    N      SING N N 20 
DP1 CA    C      SING N N 21 
DP1 CA    HA     SING N N 22 
DP1 N     HN1    SING N N 23 
DP1 N     HN2    SING N N 24 
DP1 C     O      DOUB N N 25 
DP1 C     "N'"   SING N N 26 
DP1 "N'"  "CA'"  SING N N 27 
DP1 "N'"  "HN'"  SING N N 28 
DP1 "CA'" "C'"   SING N N 29 
DP1 "CA'" "CB'"  SING N N 30 
DP1 "CA'" "HA'"  SING N N 31 
DP1 "C'"  "O'"   DOUB N N 32 
DP1 "C'"  "N1'"  SING N N 33 
DP1 "N1'" "H1'1" SING N N 34 
DP1 "N1'" "H1'2" SING N N 35 
DP1 "CB'" C1     SING N N 36 
DP1 "CB'" "HB'1" SING N N 37 
DP1 "CB'" "HB'2" SING N N 38 
DP1 C1    N1     SING N N 39 
DP1 C1    H11    SING N N 40 
DP1 C1    H12    SING N N 41 
DP1 N1    HN11   SING N N 42 
DP1 N1    HN12   SING N N 43 
# 
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 
DP1 SMILES           ACDLabs              10.04 [O-][N+](=O)NC(=[N@H])NCCCC(C(=O)NC(C(=O)N)CCN)N                                                                                                            
DP1 InChI            InChI                1.02b InChI=1/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1/f/h14-17H,13H2 
DP1 InChIKey         InChI                1.02b KUZKVXUOMSVPOA-RGVRDNSNDD                                                                                                                                   
DP1 SMILES_CANONICAL CACTVS               3.341 NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O                                                                                                       
DP1 SMILES           CACTVS               3.341 NCC[CH](NC(=O)[CH](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O                                                                                                          
DP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]                                                                                                    
DP1 SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(C(=O)NC(CCN)C(=O)N)N)CNC(=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 
DP1 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-3-amino-1-carbamoylpropyl]-N~5~-(N-nitrocarbamimidoyl)-L-ornithinamide                
DP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-amino-N-[(2S)-1,4-diamino-1-oxo-butan-2-yl]-5-[(N-nitrocarbamimidoyl)amino]pentanamide 
# 
