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 2011-06-04 _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 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" NP1 InChI InChI 1.03 "InChI=1S/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 1.03 FKZUPMCBVURANR-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NP1 "Create component" 2005-01-17 RCSB NP1 "Modify descriptor" 2011-06-04 RCSB #