data_NP1
# 
_chem_comp.id                                    NP1 
_chem_comp.name                                  N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 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                        209.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NP1 
_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        1WUG 
_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 
NP1 NZ   NZ   N 0  1 N N N -3.638  10.305 -11.745 -5.799 0.138  -0.067 NZ   NP1 1  
NP1 CA   CA   C 0  1 N N N -3.822  10.221 -10.263 -4.546 0.902  -0.004 CA   NP1 2  
NP1 CB   CB   C 0  1 N N N -5.316  10.463 -10.023 -3.359 -0.060 -0.078 CB   NP1 3  
NP1 CG   CG   C 0  1 N N N -6.136  9.440  -10.817 -2.053 0.735  -0.012 CG   NP1 4  
NP1 NE   NE   N 0  1 N N N -7.437  10.118 -11.107 -0.916 -0.187 -0.084 NE   NP1 5  
NP1 CD   CD   C 0  1 Y N N -8.221  10.536 -10.112 0.389  0.310  -0.041 CD   NP1 6  
NP1 CE1  CE1  C 0  1 Y N N -7.979  11.794 -9.506  0.613  1.681  -0.055 CE1  NP1 7  
NP1 CE2  CE2  C 0  1 Y N N -9.325  9.751  -9.687  1.465  -0.566 0.014  CE2  NP1 8  
NP1 NO2  NO2  N 1  1 N N N -9.577  8.573  -10.249 1.231  -2.027 0.028  NO2  NP1 9  
NP1 OC1  OC1  O 0  1 N N N -8.747  8.084  -11.293 1.983  -2.771 -0.577 OC1  NP1 10 
NP1 OC2  OC2  O -1 1 N N N -10.683 7.802  -9.797  0.287  -2.487 0.645  OC2  NP1 11 
NP1 CR1  CR1  C 0  1 Y N N -8.819  12.252 -8.465  1.904  2.168  -0.013 CR1  NP1 12 
NP1 CR2  CR2  C 0  1 Y N N -10.163 10.215 -8.648  2.754  -0.072 0.050  CR2  NP1 13 
NP1 CZ   CZ   C 0  1 Y N N -9.910  11.463 -8.038  2.974  1.293  0.042  CZ   NP1 14 
NP1 CM   CM   C 0  1 N N N -10.811 11.954 -6.936  4.382  1.829  0.086  CM   NP1 15 
NP1 HNZ1 1HNZ H 0  0 N N N -3.984  11.174 -12.153 -5.845 -0.414 0.776  HNZ1 NP1 16 
NP1 HNZ2 2HNZ H 0  0 N N N -2.643  10.144 -11.905 -6.551 0.810  -0.015 HNZ2 NP1 17 
NP1 HA1  1HA  H 0  1 N N N -3.158  10.909 -9.689  -4.506 1.457  0.933  HA1  NP1 18 
NP1 HA2  2HA  H 0  1 N N N -3.444  9.272  -9.817  -4.502 1.599  -0.841 HA2  NP1 19 
NP1 HB1  1HB  H 0  1 N N N -5.615  11.512 -10.254 -3.399 -0.615 -1.016 HB1  NP1 20 
NP1 HB2  2HB  H 0  1 N N N -5.574  10.458 -8.938  -3.403 -0.757 0.759  HB2  NP1 21 
NP1 HG1  1HG  H 0  1 N N N -6.246  8.456  -10.304 -2.013 1.290  0.925  HG1  NP1 22 
NP1 HG2  2HG  H 0  1 N N N -5.617  9.055  -11.726 -2.009 1.431  -0.849 HG2  NP1 23 
NP1 HNE  HNE  H 0  1 N N N -7.987  9.508  -11.712 -1.070 -1.141 -0.160 HNE  NP1 24 
NP1 HE1  HE1  H 0  1 N N N -7.135  12.418 -9.845  -0.222 2.365  -0.097 HE1  NP1 25 
NP1 HR1  HR1  H 0  1 N N N -8.623  13.226 -7.985  2.079  3.234  -0.023 HR1  NP1 26 
NP1 HR2  HR2  H 0  1 N N N -11.016 9.602  -8.312  3.592  -0.752 0.092  HR2  NP1 27 
NP1 HM1  1HM  H 0  1 N N N -11.195 12.962 -7.218  4.682  1.975  1.124  HM1  NP1 28 
NP1 HM2  2HM  H 0  1 N N N -11.672 11.331 -6.599  5.056  1.118  -0.391 HM2  NP1 29 
NP1 HM3  3HM  H 0  1 N N N -10.182 12.195 -6.048  4.425  2.781  -0.442 HM3  NP1 30 
# 
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 
NP1 NZ  CA   SING N N 1  
NP1 NZ  HNZ1 SING N N 2  
NP1 NZ  HNZ2 SING N N 3  
NP1 CA  CB   SING N N 4  
NP1 CA  HA1  SING N N 5  
NP1 CA  HA2  SING N N 6  
NP1 CB  CG   SING N N 7  
NP1 CB  HB1  SING N N 8  
NP1 CB  HB2  SING N N 9  
NP1 CG  NE   SING N N 10 
NP1 CG  HG1  SING N N 11 
NP1 CG  HG2  SING N N 12 
NP1 NE  CD   SING N N 13 
NP1 NE  HNE  SING N N 14 
NP1 CD  CE1  DOUB Y N 15 
NP1 CD  CE2  SING Y N 16 
NP1 CE1 CR1  SING Y N 17 
NP1 CE1 HE1  SING N N 18 
NP1 CE2 NO2  SING N N 19 
NP1 CE2 CR2  DOUB Y N 20 
NP1 NO2 OC1  DOUB N N 21 
NP1 NO2 OC2  SING N N 22 
NP1 CR1 CZ   DOUB Y N 23 
NP1 CR1 HR1  SING N N 24 
NP1 CR2 CZ   SING Y N 25 
NP1 CR2 HR2  SING N N 26 
NP1 CZ  CM   SING N N 27 
NP1 CM  HM1  SING N N 28 
NP1 CM  HM2  SING N N 29 
NP1 CM  HM3  SING N N 30 
# 
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 
NP1 SMILES           ACDLabs              10.04 [O-][N+](=O)c1cc(ccc1NCCCN)C                                                        
NP1 InChI            InChI                1.02b InChI=1/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3 
NP1 InChIKey         InChI                1.02b FKZUPMCBVURANR-UHFFFAOYAF                                                           
NP1 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(NCCCN)c(c1)[N+]([O-])=O                                                      
NP1 SMILES           CACTVS               3.341 Cc1ccc(NCCCN)c(c1)[N+]([O-])=O                                                      
NP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)[N+](=O)[O-])NCCCN                                                      
NP1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)[N+](=O)[O-])NCCCN                                                      
# 
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 
NP1 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-methyl-2-nitrophenyl)propane-1,3-diamine  
NP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-methyl-2-nitro-phenyl)propane-1,3-diamine 
# 
