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 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 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 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-]" NP2 InChI InChI 1.03 "InChI=1S/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 1.03 GVGDDEYVTBKACE-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NP2 "Create component" 2005-01-17 RCSB NP2 "Modify descriptor" 2011-06-04 RCSB #