data_DP3
# 
_chem_comp.id                                    DP3 
_chem_comp.name                                  "N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITROGUANIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H21 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-05 
_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                        247.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DP3 
_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        1P6I 
_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 
DP3 "N2'"  "N2'"  N 0  1 N N N 4.585  2.220  27.520 -8.464 0.668  -0.014 "N2'"  DP3 1  
DP3 "C2'"  "C2'"  C 0  1 N N N 5.271  2.260  26.178 -7.318 -0.221 0.217  "C2'"  DP3 2  
DP3 "C1'"  "C1'"  C 0  1 N N N 5.620  0.851  25.612 -6.017 0.554  -0.004 "C1'"  DP3 3  
DP3 "N1'"  "N1'"  N 0  1 N N N 7.027  0.413  25.875 -4.871 -0.335 0.227  "N1'"  DP3 4  
DP3 C      C      C 0  1 N N N 7.578  -0.583 24.924 -3.662 0.467  0.000  C      DP3 5  
DP3 CA     CA     C 0  1 N N S 9.132  -0.746 24.984 -2.423 -0.402 0.225  CA     DP3 6  
DP3 N      N      N 0  1 N N N 9.442  -2.059 25.625 -2.502 -1.596 -0.627 N      DP3 7  
DP3 CB     CB     C 0  1 N N N 9.829  -0.789 23.579 -1.168 0.396  -0.132 CB     DP3 8  
DP3 CG     CG     C 0  1 N N N 10.163 0.597  22.998 0.075  -0.428 0.210  CG     DP3 9  
DP3 CD     CD     C 0  1 N N N 11.208 1.382  23.813 1.330  0.371  -0.147 CD     DP3 10 
DP3 NE     NE     N 0  1 N N N 12.474 0.580  23.970 2.521  -0.418 0.181  NE     DP3 11 
DP3 CZ     CZ     C 0  1 N N N 13.545 0.616  23.199 3.773  0.098  -0.054 CZ     DP3 12 
DP3 NH2    NH2    N 0  1 N N N 14.572 -0.207 23.551 3.902  1.288  -0.568 NH2    DP3 13 
DP3 NH1    NH1    N 0  1 N N N 13.563 1.452  22.120 4.890  -0.643 0.253  NH1    DP3 14 
DP3 NO     NO     N 1  1 N N N 14.573 1.413  21.174 6.164  -0.072 0.134  NO     DP3 15 
DP3 O2     O2     O 0  1 N N N 14.499 2.218  20.185 7.115  -0.764 -0.182 O2     DP3 16 
DP3 O3     O3     O -1 1 N N N 15.563 0.620  21.247 6.320  1.117  0.347  O3     DP3 17 
DP3 "H2'1" "1H2'" H 0  0 N N N 4.356  3.142  27.890 -8.453 0.906  -0.994 "H2'1" DP3 18 
DP3 "H2'2" "2H2'" H 0  0 N N N 5.139  1.689  28.192 -9.294 0.117  0.142  "H2'2" DP3 19 
DP3 H11    1H1    H 0  1 N N N 4.665  2.840  25.443 -7.348 -0.596 1.240  H11    DP3 20 
DP3 H12    2H1    H 0  1 N N N 6.180  2.903  26.219 -7.363 -1.060 -0.478 H12    DP3 21 
DP3 "H1'1" "1H1'" H 0  0 N N N 4.898  0.089  25.989 -5.987 0.928  -1.027 "H1'1" DP3 22 
DP3 "H1'2" "2H1'" H 0  0 N N N 5.394  0.802  24.521 -5.972 1.393  0.691  "H1'2" DP3 23 
DP3 "H1'"  "H1'"  H 0  1 N N N 7.110  0.065  26.830 -4.882 -0.573 1.208  "H1'"  DP3 24 
DP3 H1     1H     H 0  1 N N N 7.078  -1.570 25.062 -3.662 0.843  -1.023 H1     DP3 25 
DP3 H2     2H     H 0  1 N N N 7.252  -0.348 23.883 -3.647 1.307  0.695  H2     DP3 26 
DP3 HA     HA     H 0  1 N N N 9.510  0.141  25.542 -2.376 -0.705 1.271  HA     DP3 27 
DP3 HN1    1HN    H 0  1 N N N 10.455 -2.165 25.664 -3.390 -2.034 -0.432 HN1    DP3 28 
DP3 HN2    2HN    H 0  1 N N N 8.982  -2.841 25.158 -2.544 -1.270 -1.581 HN2    DP3 29 
DP3 HB1    1HB    H 0  1 N N N 10.742 -1.427 23.616 -1.172 0.623  -1.198 HB1    DP3 30 
DP3 HB2    2HB    H 0  1 N N N 9.215  -1.377 22.857 -1.155 1.326  0.437  HB2    DP3 31 
DP3 HG1    1HG    H 0  1 N N N 10.482 0.508  21.933 0.079  -0.654 1.276  HG1    DP3 32 
DP3 HG2    2HG    H 0  1 N N N 9.234  1.200  22.866 0.062  -1.358 -0.359 HG2    DP3 33 
DP3 HD1    1HD    H 0  1 N N N 11.407 2.386  23.371 1.326  0.597  -1.213 HD1    DP3 34 
DP3 HD2    2HD    H 0  1 N N N 10.802 1.710  24.798 1.343  1.301  0.422  HD2    DP3 35 
DP3 HNE    HNE    H 0  1 N N N 12.184 -0.397 24.002 2.425  -1.304 0.563  HNE    DP3 36 
DP3 HH2    HH2    H 0  1 N N N 14.422 -1.181 23.287 4.779  1.615  -0.823 HH2    DP3 37 
DP3 HH1    HH1    H 0  1 N N N 13.501 2.408  22.468 4.796  -1.561 0.552  HH1    DP3 38 
# 
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 
DP3 "N2'" "C2'"  SING N N 1  
DP3 "N2'" "H2'1" SING N N 2  
DP3 "N2'" "H2'2" SING N N 3  
DP3 "C2'" "C1'"  SING N N 4  
DP3 "C2'" H11    SING N N 5  
DP3 "C2'" H12    SING N N 6  
DP3 "C1'" "N1'"  SING N N 7  
DP3 "C1'" "H1'1" SING N N 8  
DP3 "C1'" "H1'2" SING N N 9  
DP3 "N1'" C      SING N N 10 
DP3 "N1'" "H1'"  SING N N 11 
DP3 C     CA     SING N N 12 
DP3 C     H1     SING N N 13 
DP3 C     H2     SING N N 14 
DP3 CA    N      SING N N 15 
DP3 CA    CB     SING N N 16 
DP3 CA    HA     SING N N 17 
DP3 N     HN1    SING N N 18 
DP3 N     HN2    SING N N 19 
DP3 CB    CG     SING N N 20 
DP3 CB    HB1    SING N N 21 
DP3 CB    HB2    SING N N 22 
DP3 CG    CD     SING N N 23 
DP3 CG    HG1    SING N N 24 
DP3 CG    HG2    SING N N 25 
DP3 CD    NE     SING N N 26 
DP3 CD    HD1    SING N N 27 
DP3 CD    HD2    SING N N 28 
DP3 NE    CZ     SING N N 29 
DP3 NE    HNE    SING N N 30 
DP3 CZ    NH2    DOUB N N 31 
DP3 CZ    NH1    SING N N 32 
DP3 NH2   HH2    SING N N 33 
DP3 NH1   NO     SING N N 34 
DP3 NH1   HH1    SING N N 35 
DP3 NO    O2     DOUB N N 36 
DP3 NO    O3     SING N N 37 
# 
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 
DP3 SMILES           ACDLabs              10.04 [O-][N+](=O)NC(=[N@H])NCCCC(N)CNCCN                                                                                 
DP3 InChI            InChI                1.02b InChI=1/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1/f/h11,13-14H 
DP3 InChIKey         InChI                1.02b RMSWBHUVFNFNIZ-LOOJNZFGDI                                                                                           
DP3 SMILES_CANONICAL CACTVS               3.341 NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O                                                                                
DP3 SMILES           CACTVS               3.341 NCCNC[CH](N)CCCNC(=N)N[N+]([O-])=O                                                                                  
DP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](CNCCN)N)CNC(=N)N[N+](=O)[O-]                                                                              
DP3 SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(CNCCN)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 
DP3 "SYSTEMATIC NAME" ACDLabs              10.04 1-{(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidine 
DP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-3-nitro-guanidine  
# 
