data_D7P
# 
_chem_comp.id                                    D7P 
_chem_comp.name                                  "D-phenylalanyl-N~5~-(N-nitrocarbamimidoyl)-D-ornithinamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H23 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "D-PHENYLALANINE-D-NITROARGININE AMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-18 
_chem_comp.pdbx_modified_date                    2026-04-05 
_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                        365.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D7P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RS7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
D7P "N1'"  "N1'"  N 0  1 N N N N N N 6.488  2.173  22.705 -0.437 4.821  0.607  "N1'"  D7P 1  
D7P "N'"   "N'"   N 0  1 N N N N N N 4.861  2.220  28.276 -3.621 -0.449 -2.150 "N'"   D7P 2  
D7P "CA'"  "CA'"  C 0  1 N N R N N N 5.253  2.965  27.057 -2.981 -0.195 -0.852 "CA'"  D7P 3  
D7P "C'"   "C'"   C 0  1 N N N N N N 5.948  1.972  26.095 -2.130 1.046  -0.946 "C'"   D7P 4  
D7P "O'"   "O'"   O 0  1 N N N N N N 5.452  0.870  25.851 -2.328 1.851  -1.831 "O'"   D7P 5  
D7P "CB'"  "CB'"  C 0  1 N N N N N N 3.986  3.603  26.433 -4.057 0.005  0.217  "CB'"  D7P 6  
D7P "CG'"  "CG'"  C 0  1 Y N N N N N 3.161  4.476  27.391 -4.829 -1.276 0.397  "CG'"  D7P 7  
D7P CD1    CD1    C 0  1 Y N N N N N 3.730  5.642  27.964 -4.409 -2.212 1.324  CD1    D7P 8  
D7P CE1    CE1    C 0  1 Y N N N N N 2.977  6.449  28.845 -5.118 -3.387 1.490  CE1    D7P 9  
D7P "CZ'"  "CZ'"  C 0  1 Y N N N N N 1.645  6.092  29.163 -6.247 -3.627 0.729  "CZ'"  D7P 10 
D7P CE2    CE2    C 0  1 Y N N N N N 1.065  4.928  28.597 -6.667 -2.691 -0.197 CE2    D7P 11 
D7P CD2    CD2    C 0  1 Y N N N N N 1.824  4.118  27.714 -5.961 -1.514 -0.360 CD2    D7P 12 
D7P N      N      N 0  1 N N N N N N 7.115  2.347  25.543 -1.149 1.260  -0.047 N      D7P 13 
D7P CA     CA     C 0  1 N N R N N N 7.890  1.456  24.602 -0.322 2.465  -0.139 CA     D7P 14 
D7P C      C      C 0  1 N N N N N N 7.129  1.188  23.306 -1.015 3.605  0.563  C      D7P 15 
D7P O      O      O 0  1 N N N N N N 7.057  0.088  22.823 -2.095 3.427  1.087  O      D7P 16 
D7P CB     CB     C 0  1 N N N N N N 9.222  2.110  24.417 1.032  2.206  0.525  CB     D7P 17 
D7P CG     CG     C 0  1 N N N N N N 10.344 1.093  24.207 1.790  1.135  -0.262 CG     D7P 18 
D7P CD     CD     C 0  1 N N N N N N 11.663 1.802  23.996 3.144  0.876  0.402  CD     D7P 19 
D7P NE     NE     N 0  1 N N N N N N 12.776 0.848  24.057 3.869  -0.149 -0.351 NE     D7P 20 
D7P CZ     CZ     C 0  1 N N N N N N 13.785 0.702  23.233 5.118  -0.550 0.060  CZ     D7P 21 
D7P NH1    NH1    N 0  1 N N N N N N 13.896 1.489  22.177 5.799  -1.512 -0.648 NH1    D7P 22 
D7P NH2    NH2    N 0  1 N N N N N N 14.669 -0.253 23.521 5.657  -0.016 1.120  NH2    D7P 23 
D7P NO     NO     N 1  1 N N N N N N 14.797 1.479  21.176 7.053  -1.952 -0.204 NO     D7P 24 
D7P O2     O2     O 0  1 N N N N N N 14.557 2.214  20.150 7.640  -1.338 0.669  O2     D7P 25 
D7P O3     O3     O -1 1 N N N N N N 15.871 0.786  21.214 7.557  -2.947 -0.692 O3     D7P 26 
D7P "H1'1" "1H1'" H 0  0 N N N N N N 5.962  1.994  21.873 0.426  4.963  0.188  "H1'1" D7P 27 
D7P "H1'2" "2H1'" H 0  0 N N N N N N 6.528  3.099  23.081 -0.885 5.555  1.055  "H1'2" D7P 28 
D7P "HN'1" "1HN'" H 0  0 N N N N N N 4.408  2.841  28.916 -4.207 0.326  -2.422 "HN'1" D7P 29 
D7P "HN'2" "2HN'" H 0  0 N N N N N N 4.234  1.482  28.028 -2.932 -0.648 -2.860 "HN'2" D7P 30 
D7P "HA'"  "HA'"  H 0  1 N N N N N N 5.962  3.764  27.320 -2.355 -1.045 -0.583 "HA'"  D7P 31 
D7P "HB'1" "1HB'" H 0  0 N N N N N N 4.301  4.230  25.586 -3.585 0.281  1.160  "HB'1" D7P 32 
D7P "HB'2" "2HB'" H 0  0 N N N N N N 3.339  2.791  26.068 -4.736 0.798  -0.095 "HB'2" D7P 33 
D7P HD1    HD1    H 0  1 N N N N N N 4.747  5.915  27.725 -3.527 -2.024 1.919  HD1    D7P 34 
D7P HE1    HE1    H 0  1 N N N N N N 3.417  7.337  29.275 -4.789 -4.118 2.214  HE1    D7P 35 
D7P "HZ'"  "HZ'"  H 0  1 N N N N N N 1.069  6.707  29.838 -6.800 -4.546 0.858  "HZ'"  D7P 36 
D7P HE2    HE2    H 0  1 N N N N N N 0.047  4.659  28.838 -7.549 -2.879 -0.792 HE2    D7P 37 
D7P HD2    HD2    H 0  1 N N N N N N 1.386  3.228  27.287 -6.292 -0.781 -1.081 HD2    D7P 38 
D7P HN     HN     H 0  1 N N N N N N 7.484  3.250  25.764 -0.991 0.615  0.660  HN     D7P 39 
D7P HA     HA     H 0  1 N N N N N N 8.049  0.490  25.103 -0.169 2.723  -1.187 HA     D7P 40 
D7P HB1    1HB    H 0  1 N N N N N N 9.173  2.769  23.538 1.613  3.128  0.537  HB1    D7P 41 
D7P HB2    2HB    H 0  1 N N N N N N 9.450  2.708  25.312 0.876  1.863  1.548  HB2    D7P 42 
D7P HG1    1HG    H 0  1 N N N N N N 10.418 0.446  25.093 1.208  0.213  -0.273 HG1    D7P 43 
D7P HG2    2HG    H 0  1 N N N N N N 10.117 0.479  23.323 1.946  1.478  -1.284 HG2    D7P 44 
D7P HD1A   1HD    H 0  0 N N N N N N 11.658 2.289  23.010 3.725  1.798  0.413  HD1A   D7P 45 
D7P HD2A   2HD    H 0  0 N N N N N N 11.795 2.562  24.780 2.987  0.533  1.425  HD2A   D7P 46 
D7P HNE    HNE    H 0  1 N N N N N N 12.763 0.221  24.836 3.468  -0.546 -1.140 HNE    D7P 47 
D7P HH1    HH1    H 0  1 N N N N N N 13.201 2.205  22.111 5.411  -1.887 -1.454 HH1    D7P 48 
D7P HH2    HH2    H 0  1 N N N N N N 15.409 -0.294 22.849 6.491  -0.369 1.470  HH2    D7P 49 
# 
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 
D7P "N1'" C      SING N N 1  
D7P "N1'" "H1'1" SING N N 2  
D7P "N1'" "H1'2" SING N N 3  
D7P "N'"  "CA'"  SING N N 4  
D7P "N'"  "HN'1" SING N N 5  
D7P "N'"  "HN'2" SING N N 6  
D7P "CA'" "C'"   SING N N 7  
D7P "CA'" "CB'"  SING N N 8  
D7P "CA'" "HA'"  SING N N 9  
D7P "C'"  "O'"   DOUB N N 10 
D7P "C'"  N      SING N N 11 
D7P "CB'" "CG'"  SING N N 12 
D7P "CB'" "HB'1" SING N N 13 
D7P "CB'" "HB'2" SING N N 14 
D7P "CG'" CD1    DOUB Y N 15 
D7P "CG'" CD2    SING Y N 16 
D7P CD1   CE1    SING Y N 17 
D7P CD1   HD1    SING N N 18 
D7P CE1   "CZ'"  DOUB Y N 19 
D7P CE1   HE1    SING N N 20 
D7P "CZ'" CE2    SING Y N 21 
D7P "CZ'" "HZ'"  SING N N 22 
D7P CE2   CD2    DOUB Y N 23 
D7P CE2   HE2    SING N N 24 
D7P CD2   HD2    SING N N 25 
D7P N     CA     SING N N 26 
D7P N     HN     SING N N 27 
D7P CA    C      SING N N 28 
D7P CA    CB     SING N N 29 
D7P CA    HA     SING N N 30 
D7P C     O      DOUB N N 31 
D7P CB    CG     SING N N 32 
D7P CB    HB1    SING N N 33 
D7P CB    HB2    SING N N 34 
D7P CG    CD     SING N N 35 
D7P CG    HG1    SING N N 36 
D7P CG    HG2    SING N N 37 
D7P CD    NE     SING N N 38 
D7P CD    HD1A   SING N N 39 
D7P CD    HD2A   SING N N 40 
D7P NE    CZ     SING N N 41 
D7P NE    HNE    SING N N 42 
D7P CZ    NH1    SING N N 43 
D7P CZ    NH2    DOUB N N 44 
D7P NH1   NO     SING N N 45 
D7P NH1   HH1    SING N N 46 
D7P NH2   HH2    SING N N 47 
D7P NO    O2     DOUB N N 48 
D7P NO    O3     SING N N 49 
# 
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 
D7P SMILES           ACDLabs              14.52   "NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N[N+]([O-])=O)C(N)=O"                                                                                                                      
D7P InChI            InChI                1.06    "InChI=1S/C15H23N7O4/c16-11(9-10-5-2-1-3-6-10)14(24)20-12(13(17)23)7-4-8-19-15(18)21-22(25)26/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,23)(H,20,24)(H3,18,19,21)/t11-,12-/m1/s1" 
D7P InChIKey         InChI                1.06    ROOVMLVHYSRGJB-VXGBXAGGSA-N                                                                                                                                               
D7P SMILES_CANONICAL CACTVS               3.385   "N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N[N+]([O-])=O)C(N)=O"                                                                                                              
D7P SMILES           CACTVS               3.385   "N[CH](Cc1ccccc1)C(=O)N[CH](CCCNC(=N)N[N+]([O-])=O)C(N)=O"                                                                                                                
D7P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(/NCCC[C@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)N)\N[N+](=O)[O-]"                                                                                                       
D7P SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CC(C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)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 
D7P "SYSTEMATIC NAME" ACDLabs              14.52   "D-phenylalanyl-N~5~-(N-nitrocarbamimidoyl)-D-ornithinamide"                                           
D7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-[[(2~{R})-2-azanyl-3-phenyl-propanoyl]amino]-5-[(~{N}-nitrocarbamimidoyl)amino]pentanamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      D7P 
_pdbx_chem_comp_synonyms.name         "D-PHENYLALANINE-D-NITROARGININE AMIDE" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
D7P "Create component"   2003-12-18 RCSB 
D7P "Modify descriptor"  2011-06-04 RCSB 
D7P "Modify synonyms"    2021-03-01 PDBE 
D7P "Other modification" 2026-04-05 RCSB 
# 
