data_NP2
# 
_chem_comp.id                                    NP2 
_chem_comp.name                                  N-(3-AMINOPROPYL)-2-NITROBENZENAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-17 
_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                        195.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NP2 
_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        1WUM 
_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 
NP2 NZ   NZ   N 0  1 N N N -14.748 -3.998 7.037 5.469  0.399  -0.085 NZ   NP2 1  
NP2 CA   CA   C 0  1 N N N -14.700 -4.569 5.662 4.319  -0.511 -0.009 CA   NP2 2  
NP2 CB   CB   C 0  1 N N N -13.616 -3.760 4.941 3.022  0.298  -0.087 CB   NP2 3  
NP2 CG   CG   C 0  1 N N N -13.904 -2.252 5.053 1.824  -0.650 -0.008 CG   NP2 4  
NP2 NE   NE   N 0  1 N N N -15.361 -2.067 4.757 0.583  0.124  -0.083 NE   NP2 5  
NP2 CD   CD   C 0  1 Y N N -15.728 -1.438 3.644 -0.651 -0.528 -0.030 CD   NP2 6  
NP2 CE1  CE1  C 0  1 Y N N -16.262 -2.184 2.570 -0.706 -1.916 -0.030 CE1  NP2 7  
NP2 CE2  CE2  C 0  1 Y N N -15.574 -0.030 3.520 -1.826 0.210  0.028  CE2  NP2 8  
NP2 NO2  NO2  N 1  1 N N N -15.071 0.694  4.521 -1.773 1.689  0.029  NO2  NP2 9  
NP2 OC1  OC1  O 0  1 N N N -14.683 0.073  5.737 -2.612 2.329  -0.579 OC1  NP2 10 
NP2 OC2  OC2  O -1 1 N N N -14.929 2.100  4.371 -0.890 2.267  0.637  OC2  NP2 11 
NP2 CR1  CR1  C 0  1 Y N N -16.648 -1.537 1.377 -1.928 -2.557 0.021  CR1  NP2 12 
NP2 CR2  CR2  C 0  1 Y N N -15.959 0.616  2.320 -3.045 -0.438 0.074  CR2  NP2 13 
NP2 CZ   CZ   C 0  1 Y N N -16.493 -0.136 1.250 -3.096 -1.819 0.074  CZ   NP2 14 
NP2 HNZ1 1HNZ H 0  0 N N N -14.898 -2.989 7.062 5.450  0.961  0.753  HNZ1 NP2 15 
NP2 HNZ2 2HNZ H 0  0 N N N -15.469 -4.536 7.517 6.297  -0.175 -0.030 HNZ2 NP2 16 
NP2 HA1  1HA  H 0  1 N N N -15.685 -4.575 5.139 4.358  -1.216 -0.840 HA1  NP2 17 
NP2 HA2  2HA  H 0  1 N N N -14.536 -5.672 5.635 4.350  -1.058 0.933  HA2  NP2 18 
NP2 HB1  1HB  H 0  1 N N N -13.496 -4.081 3.880 2.983  1.002  0.744  HB1  NP2 19 
NP2 HB2  2HB  H 0  1 N N N -12.595 -4.015 5.309 2.991  0.845  -1.029 HB2  NP2 20 
NP2 HG1  1HG  H 0  1 N N N -13.242 -1.629 4.408 1.863  -1.355 -0.839 HG1  NP2 21 
NP2 HG2  2HG  H 0  1 N N N -13.596 -1.817 6.032 1.855  -1.198 0.934  HG2  NP2 22 
NP2 HNE  HNE  H 0  1 N N N -15.799 -1.603 5.553 0.618  1.090  -0.168 HNE  NP2 23 
NP2 HE1  HE1  H 0  1 N N N -16.378 -3.277 2.663 0.206  -2.493 -0.071 HE1  NP2 24 
NP2 HR1  HR1  H 0  1 N N N -17.070 -2.125 0.545 -1.971 -3.637 0.021  HR1  NP2 25 
NP2 HR2  HR2  H 0  1 N N N -15.843 1.708  2.218 -3.960 0.136  0.114  HR2  NP2 26 
NP2 HZ   HZ   H 0  1 N N N -16.789 0.371  0.316 -4.050 -2.324 0.114  HZ   NP2 27 
# 
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 
NP2 NZ  CA   SING N N 1  
NP2 NZ  HNZ1 SING N N 2  
NP2 NZ  HNZ2 SING N N 3  
NP2 CA  CB   SING N N 4  
NP2 CA  HA1  SING N N 5  
NP2 CA  HA2  SING N N 6  
NP2 CB  CG   SING N N 7  
NP2 CB  HB1  SING N N 8  
NP2 CB  HB2  SING N N 9  
NP2 CG  NE   SING N N 10 
NP2 CG  HG1  SING N N 11 
NP2 CG  HG2  SING N N 12 
NP2 NE  CD   SING N N 13 
NP2 NE  HNE  SING N N 14 
NP2 CD  CE1  DOUB Y N 15 
NP2 CD  CE2  SING Y N 16 
NP2 CE1 CR1  SING Y N 17 
NP2 CE1 HE1  SING N N 18 
NP2 CE2 NO2  SING N N 19 
NP2 CE2 CR2  DOUB Y N 20 
NP2 NO2 OC1  DOUB N N 21 
NP2 NO2 OC2  SING N N 22 
NP2 CR1 CZ   DOUB Y N 23 
NP2 CR1 HR1  SING N N 24 
NP2 CR2 CZ   SING Y N 25 
NP2 CR2 HR2  SING N N 26 
NP2 CZ  HZ   SING 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 
NP2 SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccccc1NCCCN                                                     
NP2 InChI            InChI                1.02b InChI=1/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2 
NP2 InChIKey         InChI                1.02b GVGDDEYVTBKACE-UHFFFAOYAP                                                     
NP2 SMILES_CANONICAL CACTVS               3.341 NCCCNc1ccccc1[N+]([O-])=O                                                     
NP2 SMILES           CACTVS               3.341 NCCCNc1ccccc1[N+]([O-])=O                                                     
NP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)NCCCN)[N+](=O)[O-]                                                 
NP2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)NCCCN)[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 
NP2 "SYSTEMATIC NAME" ACDLabs              10.04 N-(2-nitrophenyl)propane-1,3-diamine 
NP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(2-nitrophenyl)propane-1,3-diamine 
# 
